Role of Ag-doping in small transition metal clusters from first-principles simulations

The Journal of Chemical Physics
S F LiZ X Guo

Abstract

First-principles calculations are used to systematically investigate the geometric and electronic structures of both pure TM(n) (n=2-4) and Ag-modulated AgTM(n-1) (n=2-4; 3d-transition metal (TM): from Sc to Cu; 4d-TM: from Y to Ag elements) clusters. Some new ground state structures are found for the pure TM(n) clusters, such as a low symmetry configuration for Cr(3), which is found to be about 0.20 eV more stable than the previously reported C(2v) symmetry. In the most cases, Ag-doping can significantly elongate the bond lengths of the clusters and induce geometric distortions of the small clusters from the high dimensional to the low dimensional configurations. Importantly, introduction of Ag significantly changes the electronic structures of the small clusters and modulates the density of states in the proximity of the Fermi levels, which also varies with the size and the type of the cluster. The results contribute to future design of effective bimetallic alloy Ag/TM catalysts.

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Citations

Nov 13, 2012·The Journal of Physical Chemistry. a·H K YuanJ Z Wang
Oct 3, 2012·The Journal of Physical Chemistry. a·Hua XieXiaopeng Xing
Jul 2, 2010·The Journal of Chemical Physics·Cristopher CamachoRenzo Cimiraglia
Jan 3, 2015·The Journal of Chemical Physics·G L ZhangJ Chen
Jun 21, 2011·International Journal of Molecular Sciences·Xiao-Dong ZhangFei-Yue Fan
Mar 26, 2010·The Journal of Physical Chemistry. a·Natarajan Sathiyamoorthy VenkataramananYoshiyuki Kawazoe

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Methods Mentioned

BETA
AFM

Software Mentioned

Vienna ab initio simulation package ( VASP )

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