BONDING OF ENDOHEDRAL ATOMS IN SMALL CARBON FULLERENES

被引：44
|
作者：
JACKSON, K
KAXIRAS, E
PEDERSON, MR
机构：
[1] HARVARD UNIV, DEPT PHYS, CAMBRIDGE, MA 02138 USA
[2] HARVARD UNIV, DIV APPL SCI, CAMBRIDGE, MA 02138 USA
[3] USN, RES LAB, COMPLEX SYST THEORY BRANCH, WASHINGTON, DC 20375 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 32期
关键词：
D O I：
10.1021/j100083a010
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 present a simple model for understanding the bonding of endohedral atoms in small fullerene cages, based on their approximate spherical shape. Previous work has shown that the one-electron wave functions of a fullerene cage can be assigned angular momentum quantum numbers which describe their overall angular character. These quantum numbers form the basis for approximate selection rules which govern the bonding with endohedral atoms. With this model we successfully address the very different bonding of various tetravalent elements in C-28 and the remarkably strong bonding of U in this small fullerene. We also make several specific predictions regarding the stability of other endohedral complexes.
引用
收藏
页码：7805 / 7810
页数：6
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