Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer12. Issue 70 (30th November 2018)

• Record Type: Journal Article
• Authors: Unsal, E.; Iyikanat, F.; Sahin, H.; Senger, R. T.
• Is Part Of: RSC advances. Volume 8:Issue 70(2018)
• Page Start: 39976
• Page End: 39982
• Publication Date: 2018-11-30
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c8ra07824f
• Languages: English
• ISSNs: 2046-2069

Abstract

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 Cu2 Si 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 Cu2 Si monolayer. Pristine Cu2 Si, a metallic monolayer, has a planar hexacoordinate structure. Calculations revealed that the most favorable position of a single H atom on the Cu2 Si monolayer is at the top of a Si site. Derivatives of Cu2 Si 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 Cu2 Si monolayer preserve the metallic character.