(SIC)(60), AN IDEALIZED INVERSE SUPERATOM

被引：24

作者：

OSAWA, S

HARADA, M

OSAWA, E

机构：

[1] TOYOHASHI UNIV TECHNOL,DEPT KNOWLEDGE BASED INFORMAT ENGN,COMPUTAT CHEM GRP,TOYOHASHI,AICHI 441,JAPAN

[2] CENT UNIV HYDERABAD,SCH CHEM,HYDERABAD 500134,ANDHRA PRADESH,INDIA

来源：

FULLERENE SCIENCE AND TECHNOLOGY | 1995年 / 3卷 / 02期

关键词：

D O I：

10.1080/153638X9508543780

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：

Geometry-optimization of a hypothetical double fullerene C-60@Si-60 with semi-empirical PM3 and ab initio DZ ECP SCF-MO methods produces sixty new Si-C bonds between the outer silicon and inner carbon shells. The formal polymorph of silicon carbide thus obtained is designated as I-h-(SiC)(60)(1). Analysis of the energy-minimum structure reveals reasonable bond lengths and stable electronic configuration. One of the interesting aspects of 1 is that it can be regarded as an inverse superatom having electron-deficient curved surface.

引用

页码：225 / 239

页数：15

共 50 条

[1] TABLES OF BOND LENGTHS DETERMINED BY X-RAY AND NEUTRON-DIFFRACTION .1. BOND LENGTHS IN ORGANIC-COMPOUNDS [J].