Unsal E, Iyikanat F, Sahin H, Senger R T
Department of Physics, Izmir Institute of Technology 35430 Izmir Turkey
Department of Photonics, Izmir Institute of Technology 35430 Izmir Turkey.
RSC Adv. 2018 Nov 30;8(70):39976-39982. doi: 10.1039/c8ra07824f. eCollection 2018 Nov 28.
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 CuSi monolayer. Pristine CuSi, a metallic monolayer, has a planar hexacoordinate structure. Calculations revealed that the most favorable position of a single H atom on the CuSi monolayer is at the top of a Si site. Derivatives of CuSi 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 CuSi monolayer preserve the metallic character.
在此，我们基于密度泛函理论进行了第一性原理计算，以研究氢原子表面功能化对CuSi单层结构、动力学和电子性质的影响。原始的CuSi是一种金属单层，具有平面六配位结构。计算表明，单个H原子在CuSi单层上最有利的位置是在Si位点的顶部。研究了具有不同H浓度的CuSi单层衍生物，并通过进行声子计算发现有三种稳定的氢化结构。发现这些单层的比热在高于100 K的温度下随氢浓度增加。从电子学角度来看，CuSi单层的氢化衍生物保留了金属特性。
