SIM-RUC
Surface & Interface Modeling
for Emerging Nanomaterials and Devices

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

Zhi-Xin Hu (胡智鑫)1, Haiping Lan(蓝海平)1, 2 and Wei Ji(季威)1,

1Department of Physics and Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-Nano Devices, Renmin University of China, Beijing 100872, China

2International Center for Quantum Design of functional materials, University of Science and Technology of China, Hefei, Anhui 230026, China

DOI:10.1038/srep05036    Publication Date: May 22, 2014


Abstract:

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 speed and accuracy, we find that the dispersion-energy-corrected Revised Perdue-Burke-Enzerhof (RPBE) functional is the ``best balanced" method for predicting structural and energetic properties, while vdW-DF is also highly accurate if a proper exchange functional is used. Discrepancies between theory and experiment in molecular geometry can be solved by considering x-ray generated core-holes. However, the discrepancy concerning the adsorption site for thiophene/Cu(100) remains unresolved and requires both further experiments and deeper theoretical analysis. For all the interfaces, the PBE functional reveals a covalent bonding picture which the inclusion of dispersive contributions does not change to a vdW one. Our results provide a comprehensive understanding of the role of dispersive forces in modelling molecule-metal interfaces.


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View: Scientific Reports  4, 5036 (2014)     arXiv:1205.6065      Local Copy

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