Structural investigations of Al5Co2(2(1)over-bar0) and (100) surfaces: Influence of bonding strength and annealing temperature on surface terminations

Article

关键词: SCANNING TUNNELING MICROSCOPE;    INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    BASIS-SET;    METALS;    SCHEMES;    AL5CO2;    PHASE;   

DOI  :  10.1103/PhysRevB.93.075412

来源: SCIE

【 摘 要 】

Structural investigations of the (2 (1) over bar0) and (100) surfaces of Al5Co2 using experimental ultrahigh vacuum techniques and ab initio computational methods are presented in this work. Both surfaces are identified and show bulk terminations where only specific atoms remain. These atoms can be seen as truncated parts of chemically bonded atomic motifs which have been identified in the bulk in a previous work [M. Meier et al., Phys. Rev. B 91, 085414 (2015)]. Whereas the (2 (1) over bar0) surface presents a single termination, the structure of the (100) topmost layers is found to be highly dependent on the preparation conditions, especially on the annealing temperature. This behavior, also observed for the (001) surface studied previously, can be partly explained when considering the bonding strength of the truncated motif parts with the subsurface.

【 授权许可】

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