Competition between vibrational excitation and dissociation in collisions of H-2 with Cu(100)

Article

关键词: DEPENDENT SCHRODINGER-EQUATION;    METAL-SURFACES;    ENERGY;    APPROXIMATION;    ADSORPTION;    D2;    SCATTERING;    EXCHANGE;    ACCURATE;    CU(111);   

DOI  :  10.1103/PhysRevB.53.10397

来源: SCIE

【 摘 要 】

A four-dimensional dynamics study was performed on vibrational excitation and dissociation of H-2 in collisions with Cu(100). The potential-energy surface was taken from density-functional calculations. Large probabilities for vibrational excitation (> 10%) are obtained. Two-dimensional fixed-site calculations show that the vibrational excitation is due to impacts on the top site. Impacts on the bridge acid hollow sites are more efficient in causing dissociation.

【 授权许可】

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