Phase diagram of C60 from ab initio intermolecular potential

被引：27

作者：

Ferreira, ALC ^{[1
]}

Pacheco, JM

Prates-Ramalho, JP

机构：

[1] Univ Aveiro, Dept Fis, P-3810193 Aveiro, Portugal

[2] Univ Coimbra, Dept Fis, P-3004516 Coimbra, Portugal

[3] Univ Evora, Dept Quim, P-7001 Evora, Portugal

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 02期

关键词：

D O I：

10.1063/1.481867

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：

Recently a new intermolecular potential for C-60 was derived from ab initio calculations. Using this new interaction potential we numerically study the phase diagram of fullerite. Several numerical techniques are used in order to ascertain the correctness of the results. We predict that C-60 can be found in the liquid state for densities between 0.468 and 0.845 nm(-3) and temperatures between 1881 and 2012 K. (C) 2000 American Institute of Physics. [S0021-9606(00)51126-X].

引用

页码：738 / 743

页数：6

共 17 条

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