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Simulations of nanocrystals under pressure : combining electronic enthalpy and linear-scaling density-functional theory
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Corsini, Niccolo R. C., Greco, Andrea, Hine, Nicholas, Molteni, Carla and Haynes, Peter D. (2013) Simulations of nanocrystals under pressure : combining electronic enthalpy and linear-scaling density-functional theory. Journal of Chemical Physics, 139 (8). pp. 1-10. 084117 . doi:10.1063/1.4819132 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.4819132
Abstract
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to benatural and efficient for the ab initio calculation of finite systems underhydrostatic pressure. Based on a definition of the system volume as that enclosed within anelectronic density isosurface [M. Cococcioni, F. Mauri,G. Ceder, and N. Marzari, Phys. Rev. Lett.94, 145501 (2005)], it supports bothgeometry optimizations and molecular dynamics simulations. We introduce an approach for calibratingthe parameters defining the volume in the context of geometry optimizations and discuss theirsignificance. Results in good agreement with simulations using explicit solvents are obtained, validating ourapproach. Size-dependent pressure-induced structural transformations andvariations in the energy gap of hydrogenated silicon nanocrystals areinvestigated, including one comparable in size to recent experiments. A detailed analysis of thepolyamorphic transformationsreveals three types of amorphous structures and theirpersistence on depressurization is assessed.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QD Chemistry | ||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||
Library of Congress Subject Headings (LCSH): | Nanocrystals, Density functionals, Enthalpy | ||||||
Journal or Publication Title: | Journal of Chemical Physics | ||||||
Publisher: | American Institute of Physics | ||||||
ISSN: | 0021-9606 | ||||||
Official Date: | August 2013 | ||||||
Dates: |
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Volume: | 139 | ||||||
Number: | 8 | ||||||
Number of Pages: | 10 | ||||||
Page Range: | pp. 1-10 | ||||||
Article Number: | 084117 | ||||||
DOI: | 10.1063/1.4819132 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Date of first compliant deposit: | 4 April 2016 | ||||||
Date of first compliant Open Access: | 5 April 2016 | ||||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Leverhulme Trust (LT), Royal Society (Great Britain) | ||||||
Grant number: | EP/G05567X/1 (EPSRC), EP/F037457/1 (EPSRC), EP/G036888/1 (EPSRC) |
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