Ordering of self-diffusion barrier energies on Pt(110)-(1x2)

Article

关键词: ABINITIO MOLECULAR-DYNAMICS;    WAVE BASIS-SET;    ULTRASOFT PSEUDOPOTENTIALS;    METALS;    TRANSITION;    SIMULATION;   

DOI  :  10.1103/PhysRevB.61.R2452

来源: SCIE

【 摘 要 】

Bond-counting arguments, supported by ab initio calculations, predict a lower barrier for leapfrog diffusion of Pt ad-dimers on Pt(110)-1 x 2 than for adatom diffusion or ad-dimer dissociation. This conflicts with experiment, possibly signalling contaminant influence.

【 授权许可】

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