Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/9282
Title: Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer
Authors: Ünsal, Elif
İyikanat, Fadıl
Şahin, Hasan
Senger, Ramazan Tuğrul
Issue Date: 2018
Publisher: Royal Society of Chemistry
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.
URI: https://doi.org/10.1039/c8ra07824f
https://hdl.handle.net/11147/9282
ISSN: 2046-2069
Appears in Collections:Photonics / Fotonik
Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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