Open AccessDensity functional theory study on TinLa（n=1—7） clusters
Author(s) -
Qi Kai-Tian,
ChuanLu Yang,
Bing Li,
Yan Zhang,
Yong Sheng
Publication year - 2009
Publication title -
acta physica sinica
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.6956
Subject(s) - density functional theory , tin , atom (system on chip) , materials science , bond length , atomic physics , magnetic moment , molecular physics , condensed matter physics , physics , molecule , quantum mechanics , computer science , metallurgy , embedded system
The geometrical structures of Tin and TinLan=1—7 clusters are optimized by using density functional theoryB3LYP and LANL2DZ basis sets, and the vibrational frequency and electronic properties are calculated. The effect of La atom on the pure Tin clusters is discussed by analyzing the changes of average bond length, binding energy, HOMO-LUMO gaps, and magnetic moments between TinLa and Tin clusters. Furthermore, the reason of the changes caused by La atom is also studied.