Adsorption of carbon oxide on tetrahedral bimetallic gold–copper clusters


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The interaction between carbon oxide and [Au20–nCun]q clusters (n = 0, 1, 19, 20 and q = 0, ±1) is studied by means of DFT/PBE in the scalar relativistic approximation. To establish the composition and structure of an adsorption site, isomers of bimetallic Au19Cu and AuCu19 particles with different positions of the heteroatom at an apex, edge, and face of the tetrahedral framework are considered. The optimized structures are used as the basis to determine the electronic properties of clusters (average bond energy per atom, difference of energies between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), ionization potential, electron affinity energy). The calculated parameters shrink as the copper content in clusters grows. Among the uncharged models, the highest CO adsorption energy is typical of Au19Cu, the heteroatom of which lies at a cluster’s apex. The CO adsorption energy for cationic and anionic clusters grows in comparison to neutral clusters.

作者简介

V. Gogol’

Department of Chemistry

编辑信件的主要联系方式.
Email: vl.gogol@gmail.com
俄罗斯联邦, Moscow, 119991

D. Pichugina

Department of Chemistry

Email: vl.gogol@gmail.com
俄罗斯联邦, Moscow, 119991

N. Kuz’menko

Department of Chemistry

Email: vl.gogol@gmail.com
俄罗斯联邦, Moscow, 119991

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