Вторник, 25.09.2018, 06:44
Watercluster.ucoz.ru
Hallo Гость | RSS
Site Menu
Categories
Chin. Phys. B [3]
Colloid Journal [1]
Computational Materials Science [1]
High Energy Chemistry [2]
Rus J Phys Chem A [2]
Russian Journal of Electrochemistry [1]
Journal of Surface Investigation [1]
Site Statistics
Главная » Статьи » 2015 » Rus J Phys Chem A

Computer Modeling of the Structure and Properties of Mercury Films on Graphene

 

Computer Modeling of the Structure and Properties of Mercury Films on Graphene

 

Russian Journal of Physical Chemistry A, 2015, Vol. 89, No. 8, pp. 1429–1433. © Pleiades Publishing, Ltd., 2015.

Original Russian Text © A.E. Galashev, V.A. Polukhin, 2015, published in Zhurnal Fizicheskoi Khimii, 2015, Vol. 89, No. 8, pp. 1282–1286.

A. E. Galashevand V. A. Polukhin

 

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/PCHA1429.pdf

 

Категория: Rus J Phys Chem A | Добавил: watercluster (28.07.2016)
Просмотров: 83 | Рейтинг: 0.0/0 |
Всего комментариев: 0
Имя *:
Email *:
Код *:
Login Form
Site Search
All rights reserved. This website is owned and operated by Professor Galashev A.Y. In the case of reprint the reference to this site is must be. 620219, S. Kovalevskaya Str., 20a, Yekaterinburg, Russia © 2018