Open AccessDensity functional theory study of SimCn （m+n≤7） clusters
Author(s) -
Bing Li,
ChuanLu Yang,
Qi Kai-Tian,
Yan Zhang,
Yong Sheng
Publication year - 2009
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.58.3104
Subject(s) - density functional theory , magic number (chemistry) , binding energy , atom (system on chip) , cluster (spacecraft) , atomic physics , materials science , planar , physics , binary number , crystallography , molecular physics , electronic structure , condensed matter physics , chemistry , quantum mechanics , computer science , programming language , embedded system , computer graphics (images) , arithmetic , mathematics
Possible geometrical structures and relative stability of SimCn m+n≤7 clusters are studied by using the hybrid density functional theory B3LYP with 6-31G*basis sets in this article. For the most stable isomers of SimCn m+n≤7 clusters, the binding energy per atom Eb, second difference in energy Δ2E and HOMO-LUMO gaps Eg et al. are analyzed. The calculated results show that: with increasing of the number of atoms the structure of SiC binary clusters transform linear into planar, and then into a three-dimensional structure. When the atomic number is less than 5, all clusters have planer structure except for Si5 and Si4C. With the increase of C atom, the average binding energy of SimCn m+n≤7 clusters increases, which means that clusters of “rich C" are more stable than clusters of “rich Si", and Sin clusters with C doping can increase the stability. Cn, SiCn and Si2Cn clusters show clearly “odd-even" oscillation and the “magic number" effect, and Si2C,Si3C, Si5C,SiC2,Si3C2, Si4C2 and SiC4 clusters are more stable than other clusters.