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/EISSN:

0036-0244 / 1531-863X

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.

Author keywords:

graphene; mercury film; interaction potential; substrate roughness POTENTIALS; ADSORPTION; CADMIUM; SYSTEMS; ENERGY; DIMER

DOI:

10.1134/S0036024415080129

Web of Science ID:

ISI:000358942300019

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	AUG
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1531-863X
Keywords-Plus	POTENTIALS; ADSORPTION; CADMIUM; SYSTEMS; ENERGY; DIMER
Research-Areas	Chemistry
Web-of-Science-Categories	Chemistry, Physical
Author-Email	galashev@ecko.uran.ru
Funding-Acknowledgement	Russian Foundation for Basic Research {[}13-08-00273]
Funding-Text	This work was supported by the Russian Foundation for Basic Research, project no. 13-08-00273.
Number-of-Cited-References	19
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	4
Journal-ISO	Russ. J. Phys. Chem. A
Doc-Delivery-Number	CO1UX