Abstract
The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between Serine (C3H7NO3) and fullerene nanocages, C60, in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ωB97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and in favor of physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309 and C59Ge: 5.188 eV at B3LYP-D3/6–311 G (d) model chemistry. The sensitivity of the adsorption increased when an amino acid molecule interacted with doped C60, and this capability could be used to design nanocarrier to detect Serine amino acid.
Highlights
The first attempts to come up with the concept of intermolecular interactions were made by Clausius [1], van der Waals [2], and London [3,4]
This study examined the adsorption of Serine amino acid molecule onto the surface of pristine, silicon, and germanium-doped fullerene nanocages, C60, C59Si, and C59Ge, respectively
Various wave function analyses were performed to study the intermolecular interactions between the Serine amino acidand and fullerene nanosorbents
Summary
The first attempts to come up with the concept of intermolecular interactions were made by Clausius [1], van der Waals [2], and London [3,4]. This study examined the adsorption of Serine amino acid molecule onto the surface of pristine, silicon-, and germanium-doped fullerene nanocages, C60, C59Si, and C59Ge, respectively All structures, such as isolated species and complex systems, were optimized using various functionals, including B3LYP-D3, ωB97XD, M062X, and 6-311G(d) basis set. We referred to the conceptual density functional theory (DFT), natural bond orbital (NBO), non-covalent interactions (NCI), and quantum theory of atoms in molecules (QTAIM) from among the most important and reliable wave function analyses ever developed. In this study, they were used to understand the nature of intermolecular interactions. The main ideas of each analysis were explained in the shortest possible way, as these materials are scattered in the available resources, and it is a little difficult for beginners to have them together
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