期刊
CHEMICAL PHYSICS LETTERS
卷 637, 期 -, 页码 182-188出版社
ELSEVIER
DOI: 10.1016/j.cplett.2015.08.009
关键词
-
资金
- CSIR, India [01(2543)/11/EMR-II, 09/874(0014)/2011-EMR-I]
We perform periodic Density Functional Theory (DFT) calculations to study adsorption of benzene on a Pt (1 1 1) surface. van der Waals (vdW) interaction is included using vdW-DF functionals. Benzene is found to chemisorb strongly, and we obtain adsorption energy and geometry at all possible unique orientations on Pt (1 1 1) surface which agree well with experiments and previous calculations. We also find that while vdW interaction is crucial to the energetics of adsorption of benzene on Pt (1 1 1), the equilibrium geometry of the adsorbed molecule and its electronic structure are not so sensitive to this interaction. (C) 2015 Elsevier B.V. All rights reserved.
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