Phase diagram of C-60 from ab initio intermolecular potential

Citation
Alc. Ferreira et al., Phase diagram of C-60 from ab initio intermolecular potential, J CHEM PHYS, 113(2), 2000, pp. 738-743
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
2
Year of publication
2000
Pages
738 - 743
Database
ISI
SICI code
0021-9606(20000708)113:2<738:PDOCFA>2.0.ZU;2-E
Abstract
Recently a new intermolecular potential for C-60 was derived from ab initio calculations. Using this new interaction potential we numerically study th e phase diagram of fullerite. Several numerical techniques are used in orde r 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 Physic s. [S0021-9606(00)51126-X].