Computer modeling of the structure and properties of mercury films on graphene / Galashev A.E., Polukhin V.A. // Russian Journal of Physical Chemistry A. - 2015. - V. 89, l. 8. - P. 1429-1433.

ISSN:

00360244

Type:

Article

Abstract:

The physical properties of mercury films on partially hydrogenated imperfect graphene are studied by means of molecular dynamics at 300 K. Films prepared on the basis of three various types of the atomic interaction potential for mercury and other constant interaction potentials are considered. It is shown that the one most promising is the Schwerdtfeger potential function, at which mercury atoms do not fall into the divacancies present on graphene and atom packing with the lowest energy are realized in a liquid film and the film gradually folds into a drop. The horizontal and vertical mobilities of mercury atoms, the radial distribution function of Hg film, and the roughness of graphene are calculated. © 2015 Pleiades Publishing, Ltd.

Author keywords:

graphene; interaction potential; mercury film; substrate roughness

Index keywords:

Atoms; Distribution functions; Graphene; Liquid films; Mercury (metal); Molecular dynamics; Atomic interactions; Computer modeling; Interaction potentials; Mercury films; Potential function; Radial di

DOI:

10.1134/S0036024415080129

Смотреть в Scopus:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84937598174&doi=10.1134%2fS0036024415080129&partnerID=40&md5=5c543f7b4392315174afd996faf12114

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Link	https://www.scopus.com/inward/record.uri?eid=2-s2.0-84937598174&doi=10.1134%2fS0036024415080129&partnerID=40&md5=5c543f7b4392315174afd996faf12114
Affiliations	Institute of High Temperature Electochemistry, Russian Academy of Sciences, Ural Branch, Yekaterinburg, Russian Federation; Institute of Materials Science and Metallurgy, Ural Federal University, Yekaterinburg, Russian Federation
Author Keywords	graphene; interaction potential; mercury film; substrate roughness
Funding Details	13-08-00273, RFBR, Russian Foundation for Basic Research
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Correspondence Address	Galashev, A.E.; Institute of High Temperature Electochemistry, Russian Academy of Sciences, Ural BranchRussian Federation
Publisher	Maik Nauka-Interperiodica Publishing
CODEN	RJPCB
Language of Original Document	English
Abbreviated Source Title	Russ. J. Phys. Chem. A
Source	Scopus