Pártay, Lívia B., Ortner, Christoph, Bartók, Albert P., Pickard, Chris J. and Csányi, Gábor (2017) Polytypism in the ground state structure of the Lennard-Jonesium. Physical Chemistry Chemical Physics, 19 . pp. 19369-19376. doi:10.1039/c7cp02923c ISSN 1463-9076.

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Abstract

We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, potential truncation, cutoff distance and Lennard-Jones exponents. The structures considered are the hexagonal close packed (hcp), face centred cubic (fcc) and seventeen other polytype stacking sequences, such as dhcp and 9R. We found that at certain pressure and cutoff distance values, neither fcc nor hcp is the ground state structure as previously documented, but different polytypic sequences. This behaviour shows a strong dependence on the way the tail of the potential is truncated.

Item Type:	Journal Article
Divisions:	Faculty of Science, Engineering and Medicine > Science > Mathematics
SWORD Depositor:	Library Publications Router
Journal or Publication Title:	Physical Chemistry Chemical Physics
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Official Date:	14 July 2017
Dates:	Date Event 14 July 2017 Published 7 July 2017 Available 7 July 2017 Accepted
Volume:	19
Page Range:	pp. 19369-19376
DOI:	10.1039/c7cp02923c
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Date of first compliant deposit:	17 August 2017
Date of first compliant Open Access:	7 July 2018

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