Open AccessStructures and properties of small bimetallic PdnPbm(n+m≤5) clusters
Author(s) -
Fang Fang,
Gang Ji,
Hongyan Wang
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.2241
Subject(s) - bimetallic strip , materials science , cluster (spacecraft) , computer science , metal , metallurgy , programming language
The possible geometrical and electronic structures of small bimetallic Pd-Pb clusters including Pbn(n=2,3,4,5) and PdnPbm(n+m≤5) have been optimized by density functional theory(B3LYP/LANL2DZ) method with relativistic effective core potential(RECP) using Gaussian 98 code. The shaping regularities of small bimetallic Pd-Pb clusters is analyzed based on structures and vibration spectrum. Finally, the energy level distribution, HOMO-LUMO gaps and the chemical activation are discussed.