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中国物理学会期刊

Rh超薄膜在Mo(111)及W(111)上引起110小面再构的可能性

CSTR: 32037.14.aps.48.1904

POSSIBILITY OF FACETING TRANSFORMATION OF Mo AND W FROM (111) TO 110 INDUCED BY ULTRATHIN FILM Rh

CSTR: 32037.14.aps.48.1904
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  • 用第一性原理总能计算方法,计算了Mo和W表面吸附金属Rh薄膜前后111,110方向的表面能.计算结果表明,清洁Mo和W的(111)面不会发生111小面再构,与实验观察一致,当Rh的覆盖厚度达到一物理单层后,Rh/Mo(111)仍不会形成110小面;面Rh/W(111)满足小面再构到110的热力学条件,在一定条件下可能形成110小面.

     

    Using first principles total energy calculations,the surface energies of Mo and W before and af-ter adsorbing Rh thin films in 111 and 110 orientations are calculated.The calculation results indicate that clean (111) surfaces of both Mo and W cannot transform to 110 facets,in agreement with experimental observations.When the coverage of Rh arrives at one physical monolayer,Rh/Mo(111) still cannot facet to 110,while under a favorable energy condition for the transforma-tion,Rh/W(111) may facet to 110.

     

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