Atomistic potential for adsorbate/surface systems: CO on Pt

Article

关键词: EMBEDDED-ATOM-METHOD;    FIELD-DEPENDENT CHEMISORPTION;    DENSITY-FUNCTIONAL THEORY;    TOTAL-ENERGY CALCULATIONS;    SINGLE-CRYSTAL SURFACES;    WAVE BASIS-SET;    PHASE-TRANSITION;    MOLECULAR-DYNAMICS;    CARBON-MONOXIDE;    PT(100);   

DOI  :  10.1103/PhysRevB.66.235409

来源: SCIE

【 摘 要 】

An atomistic interaction potential for adsorbate/surface systems is presented, based on the modified embedded-atom method (MEAM) and applied to CO on Pt. All parameters are determined using both density-functional theory (DFT) calculations, as well as the necessary experimental data. Whereas current DFT implementations suffer from problems in predicting the correct adsorption site of CO on Pt{111}, the current MEAM potential quantitatively describes the adsorption energies on the Pt {100} and {111} surfaces. With this potential, one is able to model, amongst others, diffusional properties and the CO induced lifting of the Pt{100}-hex surface reconstruction.

【 授权许可】

Free