Open AccessDFT study on the Mg-doped TinMg (n=1—10) clusters
Author(s) -
Yong Sheng,
Mao Hua-ping,
TU Ming-jing
Publication year - 2008
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.57.4153
Subject(s) - density functional theory , binding energy , cluster (spacecraft) , atom (system on chip) , dissociation (chemistry) , atomic physics , materials science , bond dissociation energy , doping , electronic structure , molecular physics , physics , computational chemistry , chemistry , condensed matter physics , computer science , optoelectronics , embedded system , programming language
The possible geometrical and electronic structures of small TinMg (n=1—10) clusters have been optimized by using B3LYP method of density functional theory (DFT). The binding energies, energy level distribution, energy gaps, electron affinities, dissociation energy and second difference in energy are calculated and discussed. The resulting geometries show that the magnesium atom remains on the surface of clusters. The geometric effect and electronic effect clearly indicate the Ti5Mg cluster to be endowed with special stability.