Issue 70, 2018

Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer

Abstract

Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer. Pristine Cu2Si, a metallic monolayer, has a planar hexacoordinate structure. Calculations revealed that the most favorable position of a single H atom on the Cu2Si monolayer is at the top of a Si site. Derivatives of Cu2Si monolayer with various H concentrations were investigated, and by performing phonon calculations, it was found that there are three stable hydrogenated structures. Specific heat of these monolayers was found to increase with the hydrogen concentration at temperatures higher than 100 K. Electronically, the hydrogenated derivatives of Cu2Si monolayer preserve the metallic character.

Graphical abstract: Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer

Supplementary files

Article information

Article type
Paper
Submitted
20 sen 2018
Accepted
24 noy 2018
First published
30 noy 2018
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2018,8, 39976-39982

Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer

E. Unsal, F. Iyikanat, H. Sahin and R. T. Senger, RSC Adv., 2018, 8, 39976 DOI: 10.1039/C8RA07824F

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