Open AccessThe structure study for Si80 cages
Author(s) -
Lei Wang,
Deren Yang
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.58.2590
Subject(s) - density functional theory , symmetry (geometry) , ab initio , electronic structure , ab initio quantum chemistry methods , materials science , condensed matter physics , molecular physics , physics , quantum mechanics , geometry , molecule , mathematics
The structure study for large Si80 cages using ab initio calculations based on density functional theory is reported. The results show that Si cages are distorted from perfect Ih symmetry to Th symmetry. The geometry and electronic properties of Si80 cages are discussed.