A FIRST PRINCIPLES MOLECULAR-DYNAMICS STUDY OF THE FULLERENE DERIVATIVE C-119

被引：26

作者：

ADAMS, GB ^{[1
]}

PAGE, JB ^{[1
]}

OKEEFFE, M ^{[1
]}

SANKEY, OF ^{[1
]}

机构：

[1] ARIZONA STATE UNIV,DEPT CHEM,TEMPE,AZ 85287

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 228卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(94)00968-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have used local-orbital-based first principles molecular dynamics to predict the structure of the C-119 molecule which is found in the mass spectra of C-60-ozone reactions. Our simulation assumes that the C-119 molecule is formed by joining an intact C-60 molecule with a C-59 (a C-60 with one atom removed by reaction with ozone). The predicted C-119 configuration has C-2 symmetry, three four-coordinated atoms, and two seven-membered rings. For this predicted configuration, we report calculated structural properties, electronic eigenvalues, and Raman spectra.

引用

页码：485 / 489

页数：5

共 10 条

[1] JAHN-TELLER DISTORTIONS IN SOLID C-20 AND OTHER FULLERENE STRUCTURES [J].