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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Veröffentlicht in:	Scientific reports 2014-05, Vol.4 (1), p.5036-5036, Article 5036
Hauptverfasser:	Hu, Zhi-Xin, Lan, Haiping, Ji, Wei
Format:	Artikel
Sprache:	eng
Schlagworte:	639/301/1034 639/638/440/94 639/766/119/544 Adsorption Copper Energy Humanities and Social Sciences Interfaces multidisciplinary Science Theoretical analysis
Online-Zugang:	Volltext
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