Atoms In Molecules Analysis Research Articles

Self-Healable Hydrogels from Vegetable Oil: Preparation, Mechanism, and Applications.

Hydrogels are indispensable for a variety of applications. Conventional biomaterial-based hydrogels, typically made from proteins or polysaccharides, often suffer from high costs, poor mechanical properties, and limited chemical functionality for modification. In this work, we present a novel hydrogel developed from modified castor oil, which is a renewable and cost-effective resource. Castor oil-based oligomer (CG) was synthesized using glycidyl methacrylate and triethylamine via ring-opening polymerization. The oligomer formed a gel only with Cu2+ ions among the various systematically studied metal ions. Comprehensive density functional theory calculations, atoms in molecules analysis, and steady and dynamic shear rheology were conducted to investigate the metal-binding sites and metal-oligomer interactions as well as the self-healing and viscoelastic properties of the oil-based hydrogels. The hydrogel exhibited 94% self-healing efficiency and performed as a recyclable rhodamine B dye adsorbent (73-90%). This innovative approach offers a novel, cost-effective, and sustainable alternative to traditional hydrogels, paving the way for advanced applications.

Assessing the Noncovalent Interaction of Deucravacitinib and Ethanol with Special Reference to an Independent Gradient Model Based on Hirshfeld Partition.

The current study begins by optimizing the deucravacitinib molecule in the gas phase at the ωB97XD/cc-pVDZ level of theory using density functional theory and proceeds to study its intramolecular interactions. Further, a molecule of EtOH was introduced at different locations on the deucravacitinib molecule, and the noncovalent interactions arising from them were also investigated using several computational tools. In this way, eight deucravacitinib-EtOH systems (1-8) were identified and their electronic environment was studied after evaluating their binding energy. Using natural bond orbital analysis, the localization of charges between the donor and acceptor fragments in these interacting systems was examined. The nature of interactions was analyzed using the reduced gradient approach (NCI analysis), and few hydrogen bonding interactions (intermolecular and intramolecular) were found in each system. The strength of these hydrogen bonding interactions was further investigated by using theoretical tools such as atoms in molecules analysis and independent gradient model based on Hirshfeld partition analysis. The binding energy of deucravacitinib with EtOH was decomposed into energy components based on the domain-based local pair natural orbital coupled cluster technique using LED analysis. The results from the hydrogen bonding interaction analysis using different computational tools were found to be consistent with the calculated order of binding energy of systems 1-8 and they also pointed toward the higher stability of system 3.

Computational, molecular docking and spectroscopic insights of drug–drug interaction between Ibuprofen and Paracetamol

The combination of existing drugs or drug–drug interaction enthralls researcher because of their potential applications in multiple diseases and better efficacy. The present work is undertaken to study the interaction between two drugs, Ibuprofen and Paracetamol, using Density Functional Theory and spectroscopic techniques (Infrared and Raman spectroscopy). The molecular modeling of the two drugs indicates their interaction through intermolecular hydrogen bonds (O34-H53-O2 and (O1-H33-O34), which is observed in Natural Bond Orbital and atoms in molecules analysis of the compound (Ibuprofen + Paracetamol). The experimental Raman, Surface Enhanced Raman Spectroscopy and Infrared spectra of the physical mixture (Ibuprofen + Paracetamol) are found close to their computed wavenumbers. The interacting state, that is, Ibuprofen + Paracetamol is optimized using B3LYP/6-31G ++ (d, p) model under density functional theory framework and different computed quantum chemical parameters such as, dipole moment, ionization energy, electron affinity, electrophilicity index, chemical potential, hardness and the Highest Occupied and Lowest Unoccupied Molecular Orbital energies and energy gaps are calculated and compared to the monomer state of the drugs. The lowering of energy gap and increased in dipole moment of combined drug molecules show potency as an effective hybrid drug. The molecular docking study of the combined drug molecule against the 4PH9 receptor shows a better binding affinity with its residues through hydrogen bonding and hydrophobic interaction.

Determining the binding mechanism of B12N12(Zn) with CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 gases

In this study, an exploration of molecular interactions between CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, SO2 gas molecules and B12N12(Zn) nanocage is conducted using advanced computational techniques, ωB97XD/Def2tzvp, unraveling fundamental behaviors. Employing global optimization methods and sophisticated tools like the bee colony algorithm in ABCluster software, the research offers insights into energy adsorption processes, confirming molecular stability through DFT calculations. The determination of electrophilicity index values through conceptual DFT analysis sheds light on relative reactivity levels and charge transfer phenomena, emphasizing that in some cases the nanocage's role as a potential electron acceptor. Natural bond analysis of charge transfer direction and valence shell orbital interactions enriches understanding, supported by comprehensive parameter compilation and critical point visualization. Further confirmation of interaction types and strengths through G(r)/V(r) ratios and ELF values enhances comprehension through quantum theory of atoms in molecule analysis. Ultimately, this study contributes significantly to computational chemistry, laying foundations for molecular design and engineering advancements. It sets the stage for future progress in materials science and catalysis, promising innovation in sustainable energy solutions and technological development.

Porphyrin like porous fullerene functionalized with Ga as an effective adsorbent for the removal of methylene blue from wastewater effluent

Removal of dyes is a significant aspect of environmental remediation to ensure clean water and atmosphere. In this study, we report Ga decorated porphyrin like porous fullerene (Ga@C24N24) for effective removal of cationic dye (methylene blue) using density functional theory calculations. The calculations show that the Ga are strongly anchored at the surface of the C24N24 system with stronger binding energies and larger positive charges. The molecular dynamics simulations evince that the Ga@C24N24 are thermally stable and withstand high temperatures as 500K. The application of Ga@C24N24 as adsorbent for the removal of MB dye shows that the dye could strongly adsorbed over the Ga@C24N24 surface with stronger electrostatic covalent bonds and larger adsorption energies (-2.71 and -1.89 eV for MB@Ga-C24N24 from N site and S site) compared to bare C24N24 system. The electron density difference, partial density of states, and atom in molecule analysis give evidence of the presence of stronger electrostatic covalent bonds between the Ga@C24N24 and MB. This stronger bonding leads to the chemisorption of MB over the Ga@C24N24 surface. The maximum uptake capacity analysis shows that the studied adsorbent can successfully adsorbed 6MB molecules. The solvation effect decreases the desorption time of the MB molecules from Ga@C24N24. These results show that this study will help the experimentalists to explore the Ga@C24N24 system as a new metalloid doped adsorbent for the removal of toxic pollutants from wastewater.

Structural Investigation of Schiff Base Ligand and Dinuclear Copper Complex: Synthesis, Crystal Structure, Computational, and Latent Fingerprint Analysis.

The structural studies of the fluorinated Schiff base ligand and its copper complex were synthesized and characterized by Fourier transform infrared, UV-visible, and photoluminescence spectroscopy. Single-crystal X-ray diffraction analysis unveils a dinuclear copper complex arising from double bridging acetate anions to copper ions that are chelated by the tridentate Schiff base ligand Cu(LS). The trigonality index τ5 of 0.080 indicates a distorted square pyramidal coordination geometry for the metal. The SL ligand and complex exhibit intra- and intermolecular interactions, leading to unique supramolecular architectures. The structural changes between the free halogenated Schiff base ligand and upon coordination with the metal were extensively studied by experimental and theoretical approaches. The intra- and intermolecular interactions have been analyzed by Hirshfeld surface and quantum theory of atoms in molecules analysis, and the enrichment ratio highlights the most favored interactions in the formation of molecular packing. The chemical and physical properties, such as the HOMO - LUMO energy gap, chemical reactivity, and electron density topology, are studied using density functional theory studies. In addition, the Schiff base ligand compound is used to study the latent fingerprint analysis.

Understanding chemical properties, formation mechanism, and cation-π interaction of dibenzocines from DFT calculations

Density functional theory (DFT) calculations are a reliable and fundamental method used to understand the underlying mechanism of antioxidant activity. In this study, we used DFT calculations to explore the structural, electronic, and antioxidant properties of dibenzocine derivatives 1–5. To validate the accuracy of the computational approach, we compared the results with the 1H NMR and 13C NMR data of compound 5, which served as a benchmark for the B3LYP/6–311+G(d,p) level of theory. Remarkably, the method produced precise outcomes while keeping the computational cost relatively low. We conducted a comprehensive analysis that encompassed various aspects, including chemical potential, HOMO and LUMO energies, electrophilicity, hardness, molecular electrostatic potential profile, and antioxidant capacity of dibenzocine derivatives 1–5. The electrophilicity index of compounds 1–5 ranged from 1.502 to 1.869 in water. Additionally, we employed DFT calculations to investigate the formation mechanism of dibenzocines 1–5. Our findings confirmed that these synthesized compounds possess antioxidant activity, which can be attributed to mechanisms involving hydrogen atom transfer and single electron transfer followed by proton transfer. In the concluding phase of the research, the cation-π interaction between compound 5 and monovalent cations, namely Li+, Na+, K+, and Cu+, was examined using the atoms in molecules analyses and aromaticity indices. The results indicated that compound 5 exhibited a more pronounced interaction with cations possessing smaller atomic radius.

Optimization and mechanistic insight of phenol removal using an effective green kaolin adsorbent through experimental and computational approaches

The discharge of phenols into the aquatic environment has detrimentally affected human health and the aquatic ecosystem. Hence, removing phenols from polluted water bodies has been a global concern. In this study, a natural and low-cost adsorbent, kaolin, was used to remove phenol from aqueous solutions. Experimental and computational approaches were applied to optimize the removal efficiency and provide mechanistic insight into the phenol removal process. Based on the response surface methodology findings, the optimum conditions were pH 1.6, 40 min, 50 mg/L, and 2 g with 92.19 % maximum percentage removal. The regeneration test shows that kaolin retained over 76.76 % of adsorption capacities. SEM and FESEM reveals the surface morphology and effectiveness of kaolin as phenol removal. The best fit for the Isotherm adsorption for the phenol on kaolin is Freundlich isotherm, which indicated multilayer adsorption. The hydroxyl group from phenol (-OH) and the siloxane group of kaolin (Si-O-Si) shifted, suggesting the presence of a hydrogen bond between kaolin and phenol during adsorption, as determined by one- and two-dimensional IR spectroscopy. Density functional theory calculations were used to support the experimental results by providing information on the Mulliken charge and electronic transition of the complex to improve understanding of the adsorption of phenol on kaolin. Based on the quantum theory of atoms in molecules analysis (QTAIM) and the reduced density gradient non-covalent interaction (RDG-NCI) technique, the chemical reaction occurring during the removal of phenol by kaolin was determined to occur through hydrogen bonding and classified as an intermediate type (∇2ρ(r) > 0 and H < 0). Further characterizations employing molecular electrostatic potential, global reactivity, and local reactivity descriptors were conducted to investigate the mechanism of the phenol adsorption on kaolin. The findings demonstrated that phenol functions as an electrophile while kaolin acts as a nucleophile during the formation of hydrogen bonds, where the interaction occurred between the O2 atom of kaolin (electron donor) and the H13 atom of phenol (electron acceptor).

The new type of heteroborospherene as a potential promising high drug-loading capacity for carmustine anticancer drug: Theoretical perspectives

Nowadays, scientists are working on creating better drug delivery systems. We got inspired by the discovery of a modern kind of nanoparticles (Phys. Chem. Chem. Phys., 21 (2019) 15541). These particles, called heteroborospherenes, were created by adding four carbon atoms to a B364- cluster (C4B32). Both the regular and lithium-doped versions of C4B32 (Li @C4B32) could be useful in delivering drugs. This study explores how nanoclusters, such as C4B32 and Li@C4B32, interact with a cancer drug called carmustine with a method called density functional theory. This study found that adding a Li atom to the C4B32 nanocluster greatly improved its ability to attract the carmustine drug. Our UV–visible results reveal that when the drug combines with nanoclusters, the electronic spectra shift towards longer wavelengths (lower energies), showing a redshift. It was found that carmustine /Li@C4B32 has strong chemical reactivity and it is important for the drug to attach to the target site effectively. This study used atoms in Molecule analysis to better understand how the analyzed systems interact with the carmustine. The research results demonstrate how carmustine and Li@C4B32 bond through electrostatic features. Hence, the study showed that Li@C4B32 could be a good way to deliver the carmustine drug.

Can H2 be Superacidic? A Computational Study of Triel-Bonded Brønsted Acids.

The abundance of XIII group element compounds in science and industry together with their electron-deficient character gives rise to their influence on properties of the systems they interact with. This paper is an attempt to assess the strength, nature, and effect of formation of a triel bond on acidity. A wide set of Brønsted acids among others comprising hydrocarbons, halogen hydrides, and amines bonded with B, Al, and Ga trifluorides forming HX/TF3 was selected for the research. Various computational approaches (e.g., MP2, GFN2-xTB, SAPT2 + 3(CCD)δMP2, quantum theory of atoms in molecules analysis, and density overlap regions indicator) are used to describe the triel-bonded systems. Among other things, it was found that the electrostatics may not be the dominant contribution to the triel binding in some cases. Additionally, it was established that even weak Brønsted acids such as C2H2 or H2 may be superacidic if bonded to a Lewis acid (TF3) that is strong enough. The calculations indicate a significant covalent character of some of the studied HX/TF3 triel-bonded systems. Moreover, the effect of solvation of HX with TF3 as well as that of the reverse process on the acidity of the resulting system is thoroughly described.

Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson-Crick/Hoogsteen Base Pairs: A Computational Analysis.

The adsorption of 5-fluorouracil (5FU) on Watson-Crick (WC) base pairs and Hoogsteen (HT) base pairs has been studied using the dispersion-corrected density functional theory (DFT). The adsorption, binding energy, and thermochemistry for the drug 5FU on the WC and HT base pairs were determined. The most stable geometries were near planar geometry, and 5FU has a higher preference for WC than HT base pairs. The adsorption energies of 5FU on nucleobase pairs are consistently higher than pristine nucleobase pairs, indicating that nucleobase pair cleavage is less likely during the adsorption of the 5FU drug. The enthalpy change for the formation of 5FU-DNA base pairs is higher than that for the formation of 5FU-nucleobases and is enthalpy-driven. The E gap of AT base pairs is higher, suggesting that their chemical reactivity toward further reaction would be less than that of GC base pairs. The electron density difference (EDD) analysis shows a significant decrease in electron density in aromatic regions on the purine bases (adenine/guanine) compared to the pyrimidine bases. The MESP diagram of the stable 5FU-nucleobase pair complexes shows a directional interaction, with the positive regions in a molecule interacting with the negative region of other molecules. The atoms in molecule analysis show that the ρ(r) values of C=O···H-N are higher than those of N···H/N-H···O. The N···H intermolecular bonds between the base pair/drug and nucleobases are weak, closed shell interactions and are electrostatic in nature. The noncovalent interaction analysis shows that several new spikes are engendered along with an increase in their strength, which indicates that the H-bonding interactions are stronger and play a dominant role in stabilizing the complexes. Energy decomposition analysis shows that the drug-nucleobase pair complex has a marginal increase in the electrostatic contributions compared to nucleobase pair complexes.

Effect of methyl substitution on hydrogen bond structure of anthocyanin

AbstractIn nature, hydrogen bonding is a common physical occurrence that has a significant impact on the surroundings of anthocyanins. Water molecules will create hydrogen bonds with anthocyanin molecules in various configurations, but the characteristics of these hydrogen bonds will change. Varied hydrogen bonding characteristics have varied impacts on solvent solutions. This research analyzes the differences in hydrogen bonding qualities caused by different methyl structures, as well as the underlying explanations. In this study, the cyanidin and peonidin structures of anthocyanin molecules were calculated in various stable hydrogen bond configurations using the density functional theory B3LYP/6‐31G(d,p), combined with information from the infrared spectroscopy spectrum, atoms in molecules analysis, interaction energy E, and intermolecular hydrogen bond length. The hydrogen bond structure that is the most stable is determined by analyzing it, as well as the effects of replacing the hydroxyl group with a methyl group and any potential underlying causes. Future anthocyanins research can benefit from the precise theoretical reference that this study can offer.

Modelling on a Biomimetic [Cu-O-Cu]2+-mediated Methane-to-Methanol Conversion Unveils the Site for Methane Activation.

The Cu-O-Cu core exhibits methane-to-methanol conversion, mirroring the reactivity of the copper-containing enzyme pMMO. Herein, we computationally examined the reactivity of a biomimetic Cu-O-Cu core towards methane-to-methanol conversion. The oxygen atom of the Cu-O-Cu core abstracts hydrogen present in the C-H bond of methane. The spin density at the bridging oxygen helps to abstract hydrogen from the C-H bond. We modulated the spin density of the bridging oxygen by substituting only a single copper atom of the Cu-O-Cu core by metals (M) such as Fe, Co, and Ag. These substitutions result in bimetallic [Cu-O-M]2+ models. We observed that the energy barriers for the C-H activation step and the subsequent rebound step vary with the metal M. [Cu-O-Ag]2+ exhibits the highest reactivity for M2M conversion, while [Cu-O-Fe]2+ displays the lowest reactivity. To understand the different reactivity of these models towards M2M conversion, we employed distortion-interaction analysis, orbital analysis, spin density analysis, and quantum theory of atoms in molecules analysis. Orbital analysis reveals that all four adducts follow a hydrogen atom transfer mechanism for C-H activation. Further, spin density analysis reveals that a higher spin density on the bridging oxygen leads to a lower C-H activation barrier.

Spectroscopic characterization and quantum chemical calculations on Favipiravir-Guanine biomolecular complex

Favipiravir, a medication, has drawn a lot of interest recently as a possible therapeutic option for viral illnesses such as the COVID-19 pandemic. In the current work, Favipiravir + Guanine combination is being spectroscopically characterized using Fourier Transformed Infrared Spectroscopy, Raman, and Surface-Enhanced Raman Spectroscopy tools. Density functional theory along with the Becke 3-Parameter, Lee-Yang-Parr method and the basis set 6-311++ G(d,p) is used to explore the molecular interactions between the monomers of Guanine and Favipiravir. The stability of the complex resulting from the charge delocalization is thoroughly examined by natural bond orbital analysis that demonstrates the C=O∙∙∙H intermolecular hydrogen bond formation. The nature of the intermolecular hydrogen bond is described using atoms in molecules analysis. Molecular electrostatic potential mapping depicts various regions of electrostatic potential for the molecules, characterizing their reactive nature. The complex’s frontier molecular orbital gap of 2.39 eV indicates a higher possibility of electronic charge transfer, which in turn enhances the chemical reactivity of the complex. An analysis of the complex’s hyperpolarizability reveals a good non-linear optical response. The antiviral activity of the Favipiravir + Guanine complex is demonstrated by its molecular docking against the 6LU7 receptor (−5.61 kcal/mol).

Integrated exploration of intermolecular interactions in 3-methyl-1-butanol and C5-C8 1-alkanol mixtures via density functional theory and experimental approaches

The investigation provides a study on the thermophysical properties of 3-methyl-1-butanol with medium-chain alcohols (1-pentanol to 1-octanol) within the temperatures 293.15 K to 333.15 K. Findings indicate positive excess molar volumes that escalate with the lengthening of the carbon chain in the alcohols. Viscosity measurements demonstrate negative deviations from ideality, which are accentuated with longer alkyl chains. The analysis suggests that intermolecular forces between 3-methyl-1-butanol and alcohols are weak. Furthermore, the study uses the Cubic Plus Association (CPA) model to establish a relationship between the densities of the mixtures, demonstrating a close match with data obtained through experimentation. The CPA model deviates by a maximum of 0.53 % and indicates the model's reliability in portraying real-world data. Furthermore, this study entails a density functional theory (DFT) investigation of hydrogen bonding among 3-methyl-1-buthanol + 1-alkanol. The analysis encompasses properties including interaction energies, geometrical parameters, nuclear magnetic resonance (NMR) analyses, atoms in molecules analysis (AIM), natural bond orbital analysis (NBO), and excess volume. Our calculations reveal the strongest hydrogen bonding occurs in mixtures of 3-methyl-1-butanol and 1-pentanol, while the weakest interactions form in mixtures of 3-methyl-1-butanol and 1-octanol. Notably, calculated data on hydrogen bonding between 3-methyl-1-buthanol and 1-alkanols align with experimental findings, underscoring the agreement between computational and empirical approaches.

Spectroscopic and computational studies of the biomolecular complex of chemotherapy drug, lomustine and a nucleotide base adenine

Cancer is still the leading cause of death in both developing and economically developed countries. There is still a need to create new drugs with higher efficacy despite substantial research on the biological pathways of cancer, target identification, and development of therapeutic interventions. Lomustine is an anticancer medication, while Adenine is a purine derivative with great potential for use as a cancer therapy. The present study is carried out to understand the geometrical and quantum chemical parameters of the Adenine + Lomustine as a potential anti-cancer agent by means of the density functional theory method and vibrational spectroscopic techniques. Natural bond orbital analysis, powder X-ray diffraction and quantum theory of atom in molecule analysis are used for investigating the intermolecular hydrogen bond formed in the biomolecular complex. The oral bioavailability and pharmacological activity of the Adenine + Lomustine complex is estimated by drug likeness and bioactivity score prediction. Docking of the biomolecular complex is also carried out against the chosen receptors.

Exploring the conformational landscape, hydrogen bonding, and internal dynamics in the diallyl ether and diallyl sulfide monohydrates.

The conformational spaces of the diallyl ether (DAE) and diallyl sulfide (DAS) monohydrates were explored using rotational spectroscopy from 6 to 19GHz. Calculations at the B3LYP-D3(BJ)/aug-cc-pVTZ level suggested significant differences in their conformational behavior, with DAE-w exhibiting 22 unique conformers and DAS-w featuring three stable structures within 6 kJ mol-1. However, only transitions from the lowest energy conformer of each were experimentally observed. Spectral analysis confirmed that binding with water does not alter the conformational preference for the lowest energy structure of the monomers, but it does influence the relative stabilities of all other conformers, particularly in the case of DAE. Non-covalent interaction and quantum theory of atoms in molecules analyses showed that the observed conformer for each complex is stabilized by two intermolecular hydrogen bonds (HBs), where water primarily interacts with the central oxygen or sulfur atom of the diallyl compounds, along with secondary interactions involving the allyl groups. The nature of these interactions was further elucidated using symmetry-adapted perturbation theory, which suggests that the primary HB interaction with S in DAS is weaker and more dispersive in nature compared to the primary HB in DAE. This supports the experimental observation of a tunneling splitting exclusively in the rotational spectrum of DAS-w, as the weaker contact allows water to undergo internal motions within the complex, as shown based on calculated transition state structures for possible tunneling pathways.

Density Functional Study of Aflatoxin B1, B2, G1 and G2: NBO and AIM Analyses

Aflatoxin, belonging to the bisfuranocoumarine group of organic compounds, encompasses several species such as aflatoxin B1, B2, G1, and G2. In this study, geometry optimizations of these aflatoxins were conducted using density functional theory at the B3LYP/6-311G (d, p) level of theory. The computational findings reveal that aflatoxin B1, known for its toxicity, exhibits greater instability. Atom in molecule analysis reveals the presence of a partial covalent intra-molecular bond at C6- O5. Furthermore, the natural bond orbital calculations demonstrate that the structures of the highest occupied molecular orbital and the lowest unoccupied molecular orbital are identical for all four studied aflatoxins, albeit with different energies. Aflatoxins B1 and B2 are determined to be harder species compared to aflatoxins G1 and G2.

Computational study of the interactions of tetravalent actinides (An = Th-Pu) with the α-Fe13 Keggin cluster.

In recent years, evidence has emerged that actinide (An) uptake at the enhanced actinide removal plant (EARP) at the UK's Sellafield nuclear site occurs via An interactions with an α-Fe13 Keggin molecular cluster during ferrihydrite formation. We here study theoretically the substitution of aquo complexes of the actinides Th-Pu onto a Na-decorated α-Fe13 Keggin cluster using DFT at the PBE0 level. The optimised Pu-O and Pu-Fe distances are in good agreement with experiment and Na/An substitutions are significantly favourable energetically, becoming more so across the early 5f series, with the smallest and largest ΔrG° being for Th and Pu at -335.7 kJ mol-1 and -396.0 kJ mol-1 respectively. There is strong correlation between the substitution reaction energy and the ionic radii of the actinides (Δrε0R2 = 0.97 and ΔrG° R2 = 0.91), suggesting that the principal An-Keggin binding mode is ionic. Notwithstanding this result, Mulliken and natural population analyses reveal that covalency increases from Th-Pu in these systems, supported by analysis of the occupied Kohn-Sham molecular orbitals where enhanced An(5f)-O(2p) overlap is observed in the Np and Pu systems. By contrast, quantum theory of atoms in molecules analysis shows that U-Keggin binding is the most covalent among the five actinides, in keeping with previous studies.

Systematic surface bowing in 2D III-nitride monolayers.

In this article we report novel composite materials of bucky ball (C60 fullerene) and III-nitrides (BN, AlN, GaN, InN). The experimental feasibility of the novel composite materials is confirmed through negative binding energies and molecular dynamics simulations performed at 500 K. The structural properties of the novel composites are explored through density functional theory. An unusual phenomenon of surface bowing is observed in the 2D structure of the III-nitride monolayers due to the C60 sticking. This surface bowing systematically increases as one proceeds from BN → AlN → GaN → InN. The electron density difference and Hirshfeld charge density analysis show smaller charge transfer during the complexation, which is probably due to weak van der Waal's forces. The presence of van der Waal's forces is also confirmed by the Atom in Molecule analysis, Reduced Density Gradient Technique and Non-covalent Interaction analysis. This work provides a foundation for further theoretical and experimental studies of the novel phenomenon of systematic bowing in the 2D structure of III-nitride monolayers.