AB-INITIO STUDY OF C-40, NB-AT-C-40(-AT-C-40(+)() AN D LA)

Authors
GE MF FENG JK TIAN WQ SUN CC
Citation
Mf. Ge et al., AB-INITIO STUDY OF C-40, NB-AT-C-40(-AT-C-40(+)() AN D LA), Gaodeng xuexiao huaxue xuebao, 18(12), 1997, pp. 2023-2025
Citations number
12
Journal title
Gaodeng xuexiao huaxue xuebao → ACNP
ISSN journal
02510790
Volume
18
Issue
12
Year of publication
1997
Pages
2023 - 2025
Database
ISI
SICI code
0251-0790(1997)18:12<2023:ASOCNA>2.0.ZU;2-D
Abstract
The geometric configuration and electronic structure of C-40, Nb@C-40( +) and La@C-40(+) were studied by using quantum chemical ab initio met hod. The most stable configuration of C-40 was found to possess D-2 sy mmetry. Nb and La atoms of Nb@C-40(+) and La@C-40(+), were inside the C-40 cage, forming endohedral metallofullerenes. Binding energy of C-4 0 was larger than those of M@C-40(+)(M=Nb, La).