Buckled reconstruction of the alkali-metal (Na,K)-adsorbed Si(111)-(3x1) surfaces

Article

关键词: SCANNING-TUNNELING-MICROSCOPY;    NORM-CONSERVING PSEUDOPOTENTIALS;    STRUCTURAL TRANSFORMATION;    MODEL;    NA;    PHOTOEMISSION;    ADSORPTION;   

DOI  :  10.1103/PhysRevB.54.8196

来源: SCIE

【 摘 要 】

The atomic and electronic structures of the alkali-metal (Na, K)-adsorbed Si(iii)-(3x1) surface are studied by the pseudopotential density-functional total-energy scheme for the structural models proposed to date: the missing-top-layer (MTL), pi-bonded chain, and overlayer models including their variations. From the extensive investigation of them, we propose the MTL model as the ground-state structure of this system based both on the energetics and on the comparison of the calculated electronic structures with recent angle-resolved ultra-violet photoemission data.

【 授权许可】

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