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Ukr. J. Phys. 2015, Vol. 60, N 10, p.1049-1054
doi:10.15407/ujpe60.10.1049    Paper

Barylka A.G., Balabai R.M.

Kryvyi Rig National University
(54, Gagarin Ave., Kryvyi Rig 50086, Ukraine; e-mail: barilkaalena@gmail.com,
oks_pol@cabletv.dp.ua)

Graphene Wetting by Methanol or Water

Section: Nanosystems
Original Author's Text: Ukrainian

Abstract: The spatial distributions of the valence-electron density and the total energy reliefs for water (or methanol) migration on the free surface of graphene are obtained, by using the electron density functional and ab initio pseudopotential methods. Water and methanol molecules are found to migrate along the surface of graphene with an energy relief with barriers and wells. The interaction of water molecules located on the opposite sides of the graphene plane through the regions in the graphene plane with a low electron density is detected. The hovering of molecule over the graphene plane is found to locally change plane’s conductivity. The estimate of energy costs during the propagation of adsorbent molecules over the graphene surface testifies to the graphene hydrophobicity.

Key words: electron density functional method, pseudopotential method, graphene, water, methanol.