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Pressure-Induced Ordering in Adamantane: A Monte Carlo Simulation Study

Murugan, Arul N and Yashonath, S (2005) Pressure-Induced Ordering in Adamantane: A Monte Carlo Simulation Study. In: Journal of Physical Chemistry B, 109 (5). pp. 2014-2020.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp047178i


Isothermal-isobaric ensemble Monte Carlo simulation of adamantane has been carried out with a variable shape simulation cell. The low-temperature crystalline phase and the room-temperature plastic crystalline phases have been studied employing the modified Williams potential. We show that at room temperature, the plastic crystalline phase transforms to the crystalline phase on increase in pressure. Further, we show that this is the same phase as the low-temperature ordered tetragonal phase of adamantane. The high-pressure ordered phase appears to be characterized by a slightly larger shift of the first peak toward a lower value of r in C-C, C-H, and H-H radial distribution functions as compared to the low-temperature tetragonal phase. The coexistence curve between the crystalline and plastic crystalline phase has been obtained approximately up to a pressure of 4 GPa.

Item Type: Journal Article
Additional Information: The copyright for this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Ravi V Nandhan
Date Deposited: 09 Mar 2005
Last Modified: 01 Mar 2012 10:02
URI: http://eprints.iisc.ac.in/id/eprint/2863

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