Sc Atoms Research Articles

Synergetic effects of metals in graphyne 2D carbon structure for high promotion of CO2 capturing

Structural and electronic properties of co-decorated graphyne (GY) by Sc and Cr atoms toward CO2 capture are investigated by DFT-D3 method. First, different configurations of Sc-Cr co-decorated GY (SCGY) are considered to find the best site and side of GY for SC and Cr atoms and structural, magnetic, and electronic properties of them are investigated. Then, the adsorption behavior of the best configurations toward CO2 capture is followed. Results show that in single Sc or Cr decorated GY, the best site for metals is the center of the 12-membered ring (H1) and Eads are −4.856 and −2.414 eV, respectively. In SCGY, the best site for Cr and Sc are H1 and H3 sites, but they lie in the opposite sides and Eads improves about 0.505 eV. In brief, Edas of CO2 for pristine GY (PGY), Sc-GY, Cr-GY, Sc-Cr-GY, Sc-Sc-GY, and Cr-Cr-GY are about −0.242, −0.717, −1.502, −0.795, −2.970 and −1.754 eV, respectively. Increasing of Eads due to the insertion of one or two metal atoms for some systems is about 3 to 12 times more than PGY, surprisingly. The best system can capture up to 19 CO2 molecules with Eads- of −0.516 eV/CO2 that is CO2 storage capacity of 55.66 wt%. These results show that co-decorated GYs with various metals, due to having synergistic effects, can be used as promising candidates for the CO2 capture, storage, detection, and removal applications in the future.

Structures, electronic and magnetic properties of transition metals-doped Mg9O9 tubular clusters

The structures, electronic and magnetic attributes of the transition metal (TM) doping Mg9O9 tubular clusters have been investigated using the PBE functional. The results display that the ScMg9O9 and NiMg9O9 clusters are more structurally stable than the other TMMg9O9 clusters. An Sc atom replaces the Mg atom at the edge site of the Mg9O9 clusters, which leads to the Mg atom transferring to the top of an adjacent O atom. Ni atom prefers to occupy the bridge site of the Mg–O bond at a side of the Mg9O9 clusters. VMg9O9 and FeMg9O9 display more kinetic activity than the other TMMg9O9 clusters. The TM atoms lost certain electrons except for Co, Cu and Zn. The maximum spin value of the TM atoms for the ground-state TMMg9O9 clusters occurs at Mn.

The selectivity of the transition metal encapsulated in fullerene-like B36 clusters

The transition metal encapsulated in fullerene-like B36 cages have been investigated by using the PBE functional. The Os and Ir atoms severely distort the B36 clusters, which cause a pentagonal ring, a heptagonal ring and an octagonal ring occurring. The Ti@B36, Zr@B36 and Hf@B36 clusters display more structural stabilities. Sc, Y, Lu and Os atoms prefer to encapsulate in the B36 clusters. All the TM-B bonds of the TM@B36 clusters display covalent bond attributes. The d and p orbitals of the TM atoms in the TM@B36 clusters acquire electrons while the s orbital loses electrons.

Hydrogen adsorption on L12-Al3X(X = Zr, Sc) surface and its diffusion in the bulk: A first-principles study

To understand the interaction between hydrogen(H) and intermetallics of L12-Al3Zr and Al3Sc, the adsorption stability and diffusion of hydrogen in the bulk were investigated from first-principles. It is found H can adsorb on L12-Al3Sc(111) and Al3Zr(111) surfaces spontaneously, and the fcc hollow site that co-surrounded by Sc(or Zr) and Al atoms was determined to be the most preferred, whereas the adsorption of H2 on these surfaces was detected energetically unfavorable. Meanwhile, H adsorption tends to stabilize the L12-Al3Sc(111) surface, and when the adsorbed hydrogen coverage on L12-Al3Sc(111) and Al3Zr(111) surfaces exceeds 25%, H2 molecules may form. Additionally, despite the thermodynamically unfavorable of interstitial H in these two intermetallics, interstitial H in tetrahedral of L12-Al3Sc is found relatively preferred, and the local rich in Sc is help to trapping hydrogen, also, the hydrogen in L12-Al3Zr is found to prefer interstitial in regions with higher Zr concentrations. Moreover, the diffusion of H in L12-Al3Zr or L12-Al3Sc are found both favor to diffusion through the tetrahedral to the neighbor octahedral, and the diffusion of hydrogen in L12-Al3Zr is determined sensitive to Zr concentration along the diffusion path, in this regard, the effect of Sc concentration in the diffusion path is limited.

Emerging Nanomaterials for Light‐Driven Reactions: Past, Present, and Future

Emerging Nanomaterials for Light‐Driven Reactions: Past, Present, and Future

Si-mediated reassembly of interfacially segregated Sc atoms in an Al–Cu–Sc alloy exposed to high-temperature creep

The formation of second-phase particles by solid-state precipitation is well-known as the most effective strengthening method for the light-weight aluminum (Al) alloys. Here, the interfacial evolutions from Sc solute segregation to Al3Sc precipitation at θ′-Al2Cu/matrix interfaces were investigated in an Al–Cu–Sc alloy crept at beyond 300 °C. By considering the trace Si impurity, it is proposed that Al3Sc precipitation preferentially occurs at the Si-concentrated interfacial locations, i.e. growth ledges. Two effects of interfacial Al3Sc precipitation on θ′-Al2Cu were demonstrated: (1) The Al3Sc precipitation was processed at the expense of the adjacent Sc segregation and allows localized θ′-Al2Cu decomposition, causing “precipitate splitting”. (2) The Al3Sc-enclosed growth ledges resultantly prevented θ′-Al2Cu from coarsening and equilibrium transformation to θ-phase at temperature as high as 400 °C. This work is expected to provide a precipitate-stabilizing strategy by interfacial architecture to maintain the closely spaced dispersion of precipitates and its strengthening contribution at elevated temperature.

Improved phase change properties in layered ScxIn2−xSe3 for multilevel information storage

Phase change random access memory stores information by utilizing large resistance differences between crystalline and amorphous states of phase change materials (PCM). It would be highly advantageous to realize multilevel devices with single PCM system in nanoscale to improve memory capacity and reduce power consumption. Experimental results verify the possibility of multilevel phase change in two dimensional In2Se3 thin layers with two stable single crystal phases (α and β). Here, we report, the phase change properties of layered In2Se3 can be greatly improved by substitutional doping with Sc atoms based on first-principle calculations together with semiclassical Boltzmann transport theory. The lattice thermal conductivity of both α- and β-ScxIn2−xSe3 are lower than that of the undoped models in the temperature range from 300 K to 700 K. Particularly, of β-Sc0.167In1.833Se3 at 300 K is 0.53 W m−1 K−1, which is reduced by 60% compared to β-In2Se3. The out-of-plane electrical conductivities also show a significant decrease after Sc doping. These results indicate better performance of Sc-doped In2Se3 PCM with minimized thermal crosstalk and lower RESET current. Moreover, we found the resistance difference between α and β phase can become 1–2 orders of magnitude larger in Sc0.167In1.833Se3, which is beneficial for the multilevel programming. The phase change process from α-In2Se3 to its β phase with different Sc doping sites are calculated by ab-initio molecular dynamics simulations. It is found that with the introduction of Sc atoms in tetrahedral sites, phase change speed can be significantly increased. Our studies shed light on the modification of phase change properties of layered In2Se3 with rare earth doping.

YS-TaS2 and YxLa1-xS-TaS2 (0 ≤ x ≤ 1) Nanotubes: A Family of Misfit Layered Compounds.

We present the analysis of a family of nanotubes (NTs) based on the quaternary misfit layered compound (MLC) YxLa1–xS-TaS2. The NTs were successfully synthesized within the whole range of possible compositions via the chemical vapor transport technique. In-depth analysis of the NTs using electron microscopy and spectroscopy proves the in-phase (partial) substitution of La by Y in the (La,Y)S subsystem and reveals structural changes compared to the previously reported LaS-TaS2 MLC-NTs. The observed structure can be linked to the slightly different lattice parameters of LaS and YS. Raman spectroscopy and infrared transmission measurements reveal the tunability of the plasmonic and vibrational properties. Density-functional theory calculations showed that the YxLa1–xS-TaS2 MLCs are stable in all compositions. Moreover, the calculations indicated that substitution of La by Sc atoms is electronically not favorable, which explains our failed attempt to synthesize these MLC and NTs thereof.

Structural evolution and magnetic properties of ScLin (n = 2–13) clusters: A PSO and DFT investigation**Project supported by the Natural Science Foundation of Xinjiang Uygur Autonomous Region, China (Grant Nos. 2018D01C079 and 2018D01C072).

The stable geometries, electronic structures, and magnetic behaviors of the ScLin (n = 2–13) clusters are investigated by using particle swarm optimization (PSO) and density functional theory (DFT). The results show that these clusters have three-dimensional (3D) structures except ScLi2, and ScLi12, and ScLi13 that possess the cage-like structures. In analyses of the average binding energy, second-order difference of energy, and fragmentation energy, ScLi12 cluster is identified as magnetic superatom. The magnetic moment for each of these clusters owns an oscillating curve of different cluster sizes, and their magnetic moments are further investigated using molecular orbitals and jellium model. Of ScLin (n = 2–13) clusters, ScLi12 has the largest spin magnetic moment (3 μB), and molecular orbitals of ScLi12 can be described as . Additionally, Mulliken population and AdNDP bonding analysis are discussed and the results reveal that the Sc atom and Lin atoms make equal contribution to the total magnetic moment, and atomic charges transfer between Sc atoms and Li atoms.

Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread**Project supported by the National Natural Science Foundation of China (Grant Nos. 21673296 and 11664038) and the Natural Science Foundation of Xinjiang Uygur Autonomous Region of China (Grant No. 2019D01C038).

The diamond nanothread (DNT), a new one-dimensional (1D) full carbon sp3 structure that has been successfully synthesized recently, has attracted widespread attention in the carbon community. By using the first-principles calculation method of density functional theory (DFT), we have studied the effects of 3d transition metal (TM) atomic doping on the electronic and magnetic properties of DNT. The results show that the spin-polarized semiconductor characteristics are achieved by doping Sc, V, Cr, Mn, and Co atoms in the DNT system. The magnetic moment ranges from 1.00 μB to 3.00 μB and the band gap value is from 0.35 eV to 2.54 eV. The Fe-doped DNT system exhibits spin-metallic state with a magnetic moment of 2.58 μB, while the Ti and Ni-doped DNT systems are nonmagnetic semiconductors. These results indicate that the 3d TM atoms doping can modulate the electronic and magnetic properties of 1D-DNT effectively, and the TM-doped DNT systems have potential applications in the fields of electronics, optoelectronics, and spintronics.

The synergetic effect of Si and Sc on the thermal stability of the precipitates in AlCuMg alloy

The effect of Si and Sc on the evolution of the precipitates during aging in Al4.0Cu0.5 Mg alloys was investigated by means of microhardness tests and transmission electron microscope. The results show that Si can significantly refine the size of θ′ phases, because addition of Si introduces a considerable amount of small, uniformly dispersed Al–Cu–Mg–Si (Q) quaternary phases, which provides nucleation sites for the θ′ phases. Sc atoms segregate at the interfaces between the matrix and the θ′-Al2Cu precipitates in AlCuMgSiSc alloy. The segregation of Sc atoms inhibits the growth of the θ′ phases and improves the thermal stability of the θ′ phases. At the same time, the segregation of Sc atoms in Q phases restrains the coarsening of the Q phases, which also contributes to the thermal stability of the θ′ phases. The co-addition of Si and Sc thus leads to a combination of high strength and high thermal stability of the Al–Cu–Mg–Si-Sc alloy.

Development of lasing QD nanostructures with highly luminescent emission spectra based on In1-xScxP QDs prepared via tetradecanoic acid assisted wet chemical route for laser diode applications

New lasing QD nanostructures with intense emission spectra based on In1-xScxP QD crystals were prepared via tetradecanoic acid assisted wet chemical route. The doping of Sc in the In1-xScxP QD crystals instigated increasing of lattice constants and crystallites size of their zinc blende cubic crystals. The images of TEM scrutinized that the formed nanocrystal were highly monodisperse particles and their mean diameter increased from 2.8 nm to 5.9 nm. The images of HRTEM reflected that that the d-spacing increased from 0.583 nm to 0.62 nm upon the increasing of Sc dopant amount in the InP crystals. The spectrum of optical absorption curves showed a displacement toward the long wavelength as the amount of Sc dopants increased in the InP crystals, comprising the decrease of the optical gaps from 2.04 eV to 1.73 eV. The insert of Sc-dopant in the InP QDs inspected a shift of the emission spectra to red light, confirming the decrease of the optical and gap. Moreover, the inclusion of Sc atoms in the In atom cites of the InP QDs gave rise to an enlargement of the luminescent intensity of the emitted lights from these nanocrystals by 9 times. It is found a remarkable decreasing of the Stokes shift reached to 97 % was achieved, implying the surface defects were passivized. The increase of the Sc-dopant in the InP QD crystal resulted in a decreasing of the emission band width by 5 times. The quantum yields changed from 12 % to 78 % due the increasing of the amount of Sc dopant in the InP QD crystals. These outstanding behaviors make these sorts of novel QDs to be served as efficient lasing nanomaterials for the development of laser diode.

Structure and Negative Thermal Expansion in Zr0.3Sc1.7Mo2.7V0.3O12.

A2M3O12-based materials have received considerable attention owing to their wide range of negative thermal expansion (NTE) and chemical flexibility toward novel materials design. However, the structure and NTE mechanism remain challenging. Here, Zr4+ and V5+ are used as a unit to compensatorily replace Sc3+ and Mo6+ in Sc2Mo3O12 to tune its thermal expansion. Its crystal structure, phase transition, NTE property, and corresponding mechanisms are studied by high-resolution synchrotron X-ray diffraction, powder X-ray diffraction, ultralow-frequency Raman spectroscopy, and density functional theory calculations. The results show that Zr0.3Sc1.7Mo2.7V0.3O12 adopts an orthorhombic (Pbcn) structure at room temperature, with V atoms occupying the position of Mo1 atoms and Zr atoms occupying the position of Sc atoms, and transforms to monoclinic (P21/a) structure at ∼133 K (45 K lower than that of Sc2Mo3O12). It exhibits excellent NTE in a broader range. Most of the phonon modes below 350 cm-1 have negative Grüneisen parameters, of which the lowest and next-lowest frequency (38.5 and 45.8 cm-1) optical phonon modes arising from the translational vibrations of the Sc/Zr and Mo/V atoms in the plane of the nonlinear linkage Sc/Zr-O-Mo/V have the largest and next-largest negative Grüneisen parameters and positive total anharmonicity, and contribute most to the NTE.

CH2 and SO Oxidation on Surfaces of Scandium-Doped Nanocages and Cobalt-Doped Nanocages: A DFT Investigation

The oxidation of CH2 and SO molecules on Sc- (Sc-C52, Sc-B26N26) and Co-nanocages (Co-C72 and Co-B36N36) are investigated. Results show that the Sc- and Co-nanocages can oxidize the CH2 and SO molecules through Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms. Results indicate that in the ER mechanism, intermediates are more stable than those in the LH mechanism by 1.9 kcal/mol. In the LH mechanism, the irretrievable adsorption of OCH2 and SO2 molecules on Sc and Co atoms of Sc-C52, Sc-B26N26, Co-C72, and Co-B36N36 can significantly deactivate the studied catalysts. In the ER mechanism, two OCH2 and two SO2 molecules are created at a normal temperature. Results indicate that in the ER mechanism, barrier energies are lower than those in the LH mechanism by 2.5 kcal/mol. Finally, Sc-C52, Sc-B26N26, Co-C72, and Co-B36N36 are proposed as highly efficient catalysts to oxidize the CH2 and SO molecules.

Magnetic modification of transition-metal-atom–adsorbed blue phosphorus monolayer: A first-principles study

Based on density functional theory, we systematically studied the electronic and magnetic properties of transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni and Cu atoms) adsorbed on blue phosphorus monolayer by using first-principles calculations. In addition to Ni atoms, the adsorption of Sc, Ti, V, Cr, Mn, Fe, Co and Cu atoms can produce magnetic moments on the blue phosphorus monolayer. The source of the magnetic moment is determined by the hybridization mechanism between the TM atoms and the blue phosphorus monolayer. We also studied the effect of biaxial strain on the magnetism of the blue phosphorus adsorption system. The results show that the magnetic moments of the Ti, V and Cu atoms adsorbed blue phosphorus monolayers are rather sensitive to the strain, and other TM atoms adsorbed blue phosphorus systems will not be affected by the strain. Therefore, blue phosphorus has broad application prospects in nanoelectronics and spintronic devices.

Modulated Linear Tellurium Chains in Ba3ScTe5: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure.

A new ternary telluride, Ba3ScTe5, with a pseudo-one-dimensional structure, was synthesized at 1173 K by standard solid-state methods. A single-crystal X-ray diffraction study at 100(2) K shows the structure to be modulated. The structure of the subcell of Ba3ScTe5 crystallizes with two formula units in the hexagonal space group D6h3-P63/mcm with unit cell dimensions of a = b = 10.1190(5) Å and c = 6.8336(3) Å. The asymmetric unit of the subcell structure consists of four crystallographically independent sites: Ba1 (site symmetry: m2m), Sc1 (-3.m), Te1 (m2m), and Te2 (3.2). Its structure is made up of chains of ∞1[ScTe33-] that are separated by Ba2+ cations. The Sc atoms are bonded to six Te1 atoms that form a slightly distorted octahedral geometry. The structure of the subcell also contains linear infinite chains of Te2 with intermediate Te···Te interactions. The superstructure of Ba3ScTe5 is incommensurate and was solved in the hexagonal superspace group P-6(00γ)0 with a = 10.1188(3) Å and c = 6.8332(3) Å and a modulation vector of q = 0.3718(2)c*. The arrangement and coordination geometries of the atoms in the superstructure are very similar to those in the substructure. However, the main difference is that the infinite chains of Te atoms in the superstructure are distorted owing to the formation of long- and short-bonded pairs of Te atoms. The presence of these chains with intermediate Te···Te interactions makes assignment of the formal oxidation states arbitrary. The optical absorption study of a polycrystalline sample of Ba3ScTe5 that was synthesized by the stoichiometric reaction of elements at 1173 K reveals a direct band gap of 1.1(2) eV. The temperature-dependent resistivity study of polycrystalline Ba3ScTe5 shows semiconducting behavior corroborating the optical studies, while density functional theory calculations report a pseudo band gap of 1.3 eV.

ДОСЛІДЖЕННЯ ТЕРМОМЕТРИЧНОГО МАТЕРІАЛУ Ti1-xScxCoSb. МОДЕЛЮВАННЯ ХАРАКТЕРИСТИК

The second part of the complex research of Ti1-xScxCoSb thermometric material for the sensitive elements of thermoelectric and electro resistant thermal converters is presented. Simulation of thermodynamic, electrotechnical, energetic and structural characteristics of Ti1-xScxCoSb semiconductor thermometric material for various options of atoms placement is performed. It is determined that under the orderly variant of the crystal structure Ti1-xScxCoSb the characteristic simulation results do not correspond to the experimental research results of temperature and concentration dependences of the resistivity, thermoEMF coefficient of the Fermi eF level behavior character, etc. Thus, for the ordered structure of Ti1-xScxCoSb, the simulation showed that the substitution in the crystallographic position 4a of the TiCoSb compound of atoms Ti (3d24s2) at Sc (3d14s2) generates structural defects of the acceptor nature since the Sc atom has fewer 3 d-electrons. Adding to the TiCoSb the smallest in the experiment concentration of Sc atoms by replacing the Ti atoms radically changes the behavior of the resistivity ρ and the coefficient of thermo-EMF α Ti0.995Sc0.005CoSb. In the 80–350 K temperature range, the resistivity value ρ increases with temperature increasing, and the conductivity of Ti0.995Sc0.005CoSb is metallic. It means that the addition of the smallest in the experiment concentration of atoms Sc (x=0.005) which should generate acceptors changed the position of the Fermi level eF in a way that could only cause the appearance of donors in the semiconductor. Thus, if in TiCoSb the Fermi level eF laid in the restricted area, then the metallization of the conductivity Ti0.995Sc0.005CoSb indicates that it not only approached the conduction zone but also crossed its leakage level, and electrons remain the main carriers of electricity. This is indicated by the negative values of the thermo-EMF coefficient α Ti0.995Sc0.005CoSb, which is only possible if donors of unknown nature are generated. The metallization of the conductivity Ti0.995Sc0.005CoSb also does not match the results of the electronic structure simulation for the ordered structure variant. After all, the simulation demonstrates that at the smallest concentration of the Sc acceptor impurity, the Fermi level eF drifts from the conduction zone eC to the middle of the restricted zone eg. Therefore, in the high-temperature area of dependence ln(ρ(1/T)), there must be an activation area associated with the thermal emission of electrons from the Fermi level eF into the conduction zone eC, and the value of the electron activation energy e1ρ should be greater than in the case of TiCoSb. To clarify the crystalline and electronic structure of the TiCoSb compound, electronic state density distribution (DOS) simulations were performed for various options of occupying crystallographic positions by atoms, as well as occupying by atoms of tetrahedral voids of structure that make up ~24 % of the unit cell volume. It is shown that structural defects of the donor and acceptor nature are present in the TiCoSb base compound as a result of the location in the tetrahedral voids of the structure of additional Co * atoms and the presence of vacancies in the crystallographic position of 4a of the Ti atoms. Introduction to TiCoSb compound of impurity Sc atoms by substitution at position 4a of Ti atoms generates structural defects of acceptor nature, and the ratio of Ti1-xScxCoSb in the concentrations of available defects of donor and acceptor nature determines the location of the Fermi level eF and mechanisms of conductivity. The obtained results allow us to predictably simulate and obtain thermometric materials Ti1- xScxCoSb for the sensitive elements of thermotransducers.

CH2 and SO oxidation on surfaces of scandium-doped nanocages and cobalt-doped nanocages: A DFT investigation

The oxidation of CH2 and SO molecules on Sc— (Sc—C52, Sc—B26N26) and Co-nanocages (Co—C72 and Co—B36N36) are investigated. Results show that the Sc- and Co-nanocages can oxidize the CH2 and SO molecules through Eley—Rideal (ER) and Langmuir—Hinshelwood (LH) mechanisms. Results indicate that in the ER mechanism, intermediates are more stable than those in the LH mechanism by 1.9 kcal/mol. In the LH mechanism, the irretrievable adsorption of OCH2 and SO2 molecules on Sc and Co atoms of Sc—C52, Sc—B26N26, Co—C72, and Co—B36N36 can significantly deactivate the studied catalysts. In the ER mechanism, two OCH2 and two SO2 molecules are created at a normal temperature. Results indicate that in the ER mechanism, barrier energies are lower than those in the LH mechanism by 2.5 kcal/mol. Finally, Sc—C52, Sc—B26N26, Co—C72, and Co—B36N36 are proposed as highly efficient catalysts to oxidize the CH2 and SO molecules.

Investigation on the Influence of Sc Ions Doping on the Structure and Performance of Ta3N5 Photocatalyst for Water Oxidation under Visible Light Irradiation

A tantalum nitride (Ta3N5) photocatalyst with a bandgap of 2.1 eV and theoretical solar‐to‐hydrogen efficiency of 15.9% is an extremely promising candidate for solar water splitting, but its intrinsic/extrinsic structure properties such as existence of reduced tantalum species render its present performance to be far from theoretical expectation. Herein, an attempt is made to adopt foreign Sc atoms with similar ionic radius to Ta atoms to modulate the structure and photocatalytic property of Ta3N5. Based on detailed characterizations, the partial lattice substitution of Sc to Ta atoms is revealed to be feasible to well inhibit the formation of defect sites and favor enhancement of charge separation and transfer ability. In addition, the Sc ions doping has an unobvious effect on the morphology and size of Ta3N5 as well as bandgap structure. Resulting from the promoted charge separation caused by Sc doping and promoted surface catalysis caused by loading of the CoOx cocatalyst, the photocatalytic water oxidation activity of Ta3N5 can be promoted by about one order. The results demonstrate the feasibility of the Sc ions doping strategy in improving the structure and performance of Ta3N5, as is expected to be extended to other systems.

Effect of Carbon Insertion on the Structural and Magnetic Properties of NdScSi.

The investigation of layered intermetallic compounds containing light elements like hydrogen has great potential for superconductivity. We studied the insertion of carbon atoms in CeScSi-type intermetallics (an ordered variant of the La2Sb structure type), and here, we report the new carbide NdScSiC0.5. Carbon insertion keeps the pristine compound's space group, I4/mmm, but causes an anisotropic expansion of the unit cell with an increase in the a parameter and a decrease of the c parameter. X-ray and neutron diffraction measurements indicate the existence of a NdScSiCx solid solution (0.2 < x ≤ 0.5) with carbon atoms occupying only the Sc4Nd2 octahedral sites while leaving the Nd4 tetrahedral sites vacant. Magnetization measurements unveil a linear reduction of the ferromagnetic ordering temperature from TC = ∼171 K to ∼50 K with increasing carbon content. The ferromagnetic structures of the pristine NdScSi and the filled NdScSiC0.5 have been determined from neutron diffraction measurements. Finally, we discuss the effect of carbon versus hydrogen insertion on electronic and magnetic properties based on density functional theory calculations. Although the unpaired spin density channels between Nd and Sc atoms (responsible of the high Curie temperature in NdScSi) are reduced upon carbon insertion, the strong Nd-C interaction, linked to a reduced c lattice parameter in NdScSiC0.5, ensures a strong magnetic coupling between the Nd double layer along the c axis and the ferromagnetic order is preserved.