DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact Pub Date : 2025-07-30 DOI:10.1016/j.chphi.2025.100924

Shahin Abasaltian , Reza Ghiasi , Sahar Baniyaghoob

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Abstract

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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C2×2和C2×4 （X=H， F）分子在ni修饰的Mg4O4纳米簇上吸附的DFT研究

本研究在LC-ωPBE/ 6-311G （d,p）理论水平上考察了C2×2和C2×4 （X = H， F）分子在Mg4O4簇和ni修饰的Mg4O4纳米簇上的吸附。举例说明了吸附过程的能量方面。研究了所研究体系的结构参数和极性变化。对Mg4O4…C2×2， Mg4O4…C2×4, （X = H， F）及相应的ni修饰分子进行了分子轨道分析。电荷分解分析（CDA）用于说明两个碎片之间的电荷转移。利用分子中原子量子理论（QTAIM）分析研究了NiC键的表征。此外，利用相互作用量子原子（IQA）方法研究了簇与C2×2和C2×4分子之间的相互作用。非共价相互作用（NCI）分析提供了片段间相互作用的有用信息。

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