DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters
In this research, adsorptions of C2×2 and C2×4 (X = H, F) molecules on the Mg4O4 cluster and Ni-decorated Mg4O4 nanoclusters was inspected at the LC-ωPBE/6–311G(d,p) level of theory. Energetic aspects of adsorption process were exemplified. Structural parameters and polarity changes in the studied s...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-12-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022425001100 |
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| Summary: | In this research, adsorptions of C2×2 and C2×4 (X = H, F) molecules on the Mg4O4 cluster and Ni-decorated Mg4O4 nanoclusters was inspected at the LC-ωPBE/6–311G(d,p) level of theory. Energetic aspects of adsorption process were exemplified. Structural parameters and polarity changes in the studied systems were explored. Molecular orbital analysis of the Mg4O4…C2×2, Mg4O4… C2×4, (X = H, F) and corresponding Ni-decorated molecules was provided. Charge decomposition analysis (CDA) was used to illustration charge transfer between two fragments. Characterizations of NiC bonds were studied by Quantum theory of atoms in molecules (QTAIM) analysis. Also, interactions between cluster with C2×2 and C2×4 molecules were explored with interacting quantum atoms (IQA) approach. Noncovalent interaction (NCI) analysis provided useful information about interactions between fragments. |
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| ISSN: | 2667-0224 |