Structure and stability of covalently bonded polyfulleride ions in AxC60 salts

被引：46

作者：

Pekker, S ^{[1
]}

Oszlanyi, G ^{[1
]}

Faigel, G ^{[1
]}

机构：

[1] Solid State Phys Res Inst, H-1525 Budapest, Hungary

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 282卷 / 5-6期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/S0009-2614(97)01248-7

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：

A comparative study of stabilities is presented for a variety of (C-60(n-))(p) polyanions. Formation enthalpies of dimers and monomers were determined from those of AM1 optimized RmC60n- monomers using thermochemical considerations. In 60 contrast to cycloadduct polymers, singly bonded polymers become more stable with increasing charge and a crossover occurs at around n = 3. Geometries were analyzed in terms of bond and charge distributions. The polyanion geometries of Na2RbC60 and Na4C60 salts are in agreement with X-ray results. (C) 1998 Elsevier Science B.V.

引用

页码：435 / 441

页数：7

共 35 条

[1]

BENDELE G, UNPUB

[2] METALLIC CONDUCTIVITY AND METAL-INSULATOR-TRANSITION IN (AC(60))(N) (A=K, RB, AND CS) LINEAR POLYMER FULLERIDES [J].