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Theoretical studies of Au m and PtAu n clusters and their N 2 and O 2 adsorption complexes
Author(s) -
Chen Ya Kun,
Tian Wei Quan,
Wang Yan Alexander
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23200
Subject(s) - homonuclear molecule , delocalized electron , chemistry , cluster (spacecraft) , density functional theory , atomic orbital , bimetallic strip , molecular orbital , crystallography , atom (system on chip) , metal , atomic physics , computational chemistry , electron , physics , molecule , organic chemistry , quantum mechanics , computer science , embedded system , programming language
Small homonuclear Au m ( m ≤ 5) and bimetallic PtAu n ( n ≤ 4) clusters were studied using density functional theory. Both homonuclear and bimetallic clusters tend to form compact two‐dimensional structures. All the low‐lying Au m clusters have delocalized highest occupied molecular orbitals (HOMOs), whereas all the PtAu n clusters have more localized HOMOs on the Pt atom. The localized HOMO makes the PtAu n clusters more regioselective toward electrophilic reactions than the Au m clusters. Adsorptions of N 2 and O 2 onto these metal clusters were further studied. In N 2 adsorption, the metal clusters donate their electrons primarily to the σ * orbitals of N 2 to form end‐on complexes preferably. In O 2 adsorption, complicated π orbital interactions between the cluster and O 2 dominate to form side‐on complexes with relatively larger binding energies. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012