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Role of the dispersion force in modeling the interfacial properties of molecule-metal interfaces: adsorption of thiophene on copper surfaces

We present density functional theory calculations of the geometry, adsorption energy and electronic structure of thiophene adsorbed on Cu(111), Cu(110) and Cu(100) surfaces. Our calculations employ dispersion corrections and self-consistent van der Waals density functionals (vdW-DFs). In terms of sp...

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Detalhes bibliográficos
Main Authors: Hu, Zhi-Xin, Lan, Haiping, Ji, Wei
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4030267/
https://ncbi.nlm.nih.gov/pubmed/24849493
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep05036
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