物理学报Issue(1)：1-7,7.DOI:10.7498/aps.64.013101
硅烯饱和吸附碱金属原子的第一性原理研究∗
First-principles study on saturated adsorption of alkali metal atoms on silicene
摘要
Abstract
Based on density functional first-principles calculations, we study the stability, micro-geometry, and electronic properties of alkali metal atoms adsorbed on silicene, and perform the comparison between pure and hydrogen-saturated silicenes. We found that all the formation energies of SiX (X = Li, Na, K and Rb) are negative, indicating that the relative structural stability of these new compounds is higher than silicene. Bader charge analysis shows that electric charge is transferred from Si atoms to H atoms in SiH compound, but in SiX the direction of charge transfer is opposite, i.e., the charge is transferred from alkali metal atoms to Si atoms. From the viewpoint of chemical bonding, it can be regarded that valence bond is formed between Si atoms and H atoms, and the bonds between Si and alkali metal atoms are mainly ionic, but there exists covalent contribution. From the band structure calculations, it is also found that the new type compound SiLi is a semiconductor with a direct band gap of 0.34 eV; however, all the other compounds of SiX(X =Na, K and Rb) exhibit metallic property.关键词
硅烯/碱金属/第一性原理/吸附Key words
silicene/alkali metal/first-principles/adsorption引用本文复制引用
黄艳平,袁健美,郭刚,毛宇亮..硅烯饱和吸附碱金属原子的第一性原理研究∗[J].物理学报,2015,(1):1-7,7.基金项目
国家自然科学基金(批准号:11374251,11471280,11101346)、湖南省教育厅科学研究基金(批准号:12K046, YB2011B029)和湖南省自然科学基金(批准号:12JJ9002)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant Nos.11374251,11471280,11101346)，by the Scientific Research Foundation of the Education Bureau of Hunan Province, China (Grant Nos.12K046, YB2011B029), and the Hunan Provincial Natural Science Foundation of China (Grant No.12JJ9002) （批准号:11374251,11471280,11101346）
