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《Journal of Jimei University(Natural Science)》 2008-03
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Calculation of Vibrational Spectra of CO-Pt Absorption System Based on the Embedded-atom Method

HUANG Xiao-jing,YOU Rong-yi,ZHENG Kai(School of Sciences,Jimei University,Xiamen 361021,China)  
Based on the interaction potential model of CO absorbed on the Pt low-index surfaces,by using the embedded-atom method,both the numerical solution of the Schrdinger equation and the eigenvibrational energies of CO-Pt system are obtained,and the anharmonic spectrum expressions are given.The results show that the vibrational state of the CO-Pt system is approximate to harmonic oscillation under this model.However,the eigenvibrational energies of CO-Pt system are smaller than that of the free state CO with the red-shift of spectra.Moreover,it is shown that the eigenvibrational energies for potential function including both the embedded-atom energy and the pair potential are larger than that of the potential function only including the pair potential,and the red-shift is closer to those results given by the reports.
【Fund】: 福建省自然科学基金资助项目(E0610023 C0710036)
【CateGory Index】: O561.3
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