Temperature and pressure effects on lattice properties of pure C-60 solid

Citation
Vk. Jindal et al., Temperature and pressure effects on lattice properties of pure C-60 solid, INT J MOD B, 14(1), 2000, pp. 51-69
Citations number
37
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
ISSN journal
02179792 → ACNP
Volume
14
Issue
1
Year of publication
2000
Pages
51 - 69
Database
ISI
SICI code
0217-9792(20000110)14:1<51:TAPEOL>2.0.ZU;2-A
Abstract
A simple model based on atom-atom potential has been used to calculate vari ous bulk, structural and thermodynamic properties of pure C-60 solid by inc luding implicit anharmonicity. The pressure and temperature dependent prope rties such as bulk modulus, lattice and orientational structure, thermal ex pansion, phonon frequency shift, Gruneisen parameters, heat capacity and en tropy have been calculated and compared with available data. Though results for some of these properties have been calculated earlier, using improved potential models to suit C-60 solid, this paper ascertains the extent of va lidity of a potential used successfully in the past explaining the observed properties of aromatic hydrocarbons. The same potential used without modif ication does reproduce, barring orientational absolute minimum configuratio n, broadly all the other calculated properties to similar degree of accurac y. It thus provides a platform to include additional terms for interpreting properties of doped C-60 solids and polymerized C-60 systems.