期刊
PHYSICAL REVIEW LETTERS
卷 99, 期 17, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.99.176401
关键词
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We report ab initio calculations for the interface energetics of a weakly adsorbed organic molecule on a metal surface, which serves as a model interface relevant for organic electronics. The studied thiophene ring is found to be physisorbed on the Cu(110) surface with an adsorption energy of - 0: 50 eV. Nonlocal correlations, i. e., van der Waals interactions, are solely responsible for the binding in this weakly interacting system, and the choice of the proper exchange-correlation function is crucially important. The adsorption of thiophene lowers the metal work function due to the formation of surface dipoles while no sizable charge transfer is found.
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