Abstract
We have proposed an intermolecular potential for C
60
molecules that not only reproduces the correct low-temperature structure, but also correlates a wide range of experimental properties, including the molecular reorientational time in the room-temperature rotator phase, the volume change at the orientational ordering transition, and the librational frequencies in the low-temperature phase. The low- pressure phases in solid C
70
have been explored using constant-pressure molecular dynamics and an intermolecular potential derived from one that gives an excellent account of the properties of solid C
60
. The molecular dynamics calculations predict three low-pressure phases: a high-temperature rotator phase, a partly ordered phase with trigonal symmetry, and an ordered monoclinic phase. The calculations on C
70
were carried out on a cluster of IBM RS/6000s, operating in parallel.
Subject
Pharmacology (medical),Complementary and alternative medicine,Pharmaceutical Science
Reference35 articles.
1. Allen M. P. & Tildesley D. J. 1987 Computer simulation of liquids. Oxford: Clarendon Press.
2. Structural and electronic properties of C70
3. Molecular dynamics simulations of solid Buckminsterfullerenes. J.phys;Cheng A.;Chem.,1991
4. b Molecular dynamics investigation of alkali-metal-doped fullerites. J. phys;Cheng A.;Chem.,1991
5. Molecular-dynamics investigation of orientational freezing in solidC60
Cited by
4 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献