期刊
PHYSICAL REVIEW B
卷 82, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.155461
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资金
- Ministry of Education, Culture, Science, Sports and Technology, Japan [14GS0213, 17064009]
- NSF [DMR-0801343]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0801343] Funding Source: National Science Foundation
- Grants-in-Aid for Scientific Research [14GS0213, 17064009] Funding Source: KAKEN
The adsorption of n-butane on Cu(100), Cu(111), Au(111), and Pt(111) is studied as a prototypical physisorption system of organic molecule-metal interface by using a fully nonlocal Van der Waals density functional (vdW-DF) [M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] and a second version of it (vdW-DF2). Adsorption energies and heights are compared with experiments and conventional local (local-density approximation) and semilocal (generalized gradient approximation) functionals. The adsorption energies and heights predicted by vdW-DF2 agree most favorably with known estimates. Lateral intermolecular interactions at a full coverage are calculated to be about 25% of total adsorption energy. A summation up to the second-nearest-neighbor pairs, i.e., six contacting neighbors, is enough to make the pairwise sum converged.
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