Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
105 (1996), S. 2436-2440
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
An atom–atom Lennard-Jones (LJ) model for the intermolecular potential of carborane molecules (B10C2H12) is developed and used in a series of classical constant-pressure molecular dynamics simulations of p-, m- and o-carborane crystals, at several temperatures and zero pressure. The potential model reproduces many structural and dynamical properties of these crystals, in particular the high temperature orientationally disordered plastic phase common to the three compounds. This work stresses the need of further experimental data to improve the potential model. © 1996 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.472111
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