Theoretical studies on the structure and vibrational spectrum of N@C-60

Authors
Ge, MF Feng, JK Cui, M Tian, WQ Ren, AM Sun, XY Sun, CC
Citation
Mf. Ge et al., Theoretical studies on the structure and vibrational spectrum of N@C-60, CHEM J CH U, 20(3), 1999, pp. 458-460
Citations number
7
Categorie Soggetti
Chemistry
Journal title
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN journal
02510790 → ACNP
Volume
20
Issue
3
Year of publication
1999
Pages
458 - 460
Database
ISI
SICI code
0251-0790(199903)20:3<458:TSOTSA>2.0.ZU;2-X
Abstract
The geometry of N@C-60 was optimized by using ab initio Unrestricted Hartre e-Fock method. The results show that nitrogen is in the center of the cage in the form of atom basically, but there are some interactions between nitr ogen atom and carbon cage. That is in agreement with the experimental resul ts. We further calculated the vibrational spectrum of N@C-60 and compared i t with C-60.