Semiempirical van der Waals interactions versus ab initio nonlocal correlation effects in the thiophene-Cu(111) system

Callsen, M.; Blügel, S.; Caciuc, V.; Atodiresei, N.

doi:10.1103/PhysRevB.86.085439

Journal Article

Semiempirical van der Waals interactions versus ab initio nonlocal correlation effects in the thiophene-Cu(111) system

Callsen, M.FZJ* ; Atodiresei, N.FZJ* ; Caciuc, V.FZJ* ; Blügel, S.FZJ*

2012
APS College Park, Md.

Physical review / B 86(8), 085439 (2012) [10.1103/PhysRevB.86.085439]

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Please use a persistent id in citations: http://hdl.handle.net/2128/10847 doi:10.1103/PhysRevB.86.085439

Abstract: The adsorption mechanism of single thiophene (C4H4S), 4-thiophene (C16H10S4), and their dimers on the Cu(111) surface has been studied in the framework of the density functional theory (DFT). The importance of the London dispersion effects on the molecule-surface adsorption geometry and the corresponding binding energy was investigated by using semiempirical and first-principles methods. Interestingly, the physisorption character of the thiophene bonding on Cu(111) suggested by strength of the molecule-surface interaction as revealed by the DFT calculations turns out to be a weak chemisorption even for the DFT ground-state geometry when a nonlocal correlation energy functional [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] is used. Our ab initio calculations also suggest that the formation of thiophene and 4-thiophene dimers is energetically favorable with respect to the adsorption of single molecules.

Keyword(s): J

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Physics, Condensed Matter

Note: The authors thank Shigeru Tsukamoto and Toshiyuki Kakudate for useful discussions. The computations were performed under the auspices of the VSR at the computer JUROPA and the Gauss Centre for Supercomputing at the high-performance computer JUGENE operated by the Julich Supercomputer Centre at the Forschungszentrum Julich. This work was financially supported by the DFG (Grant No. SPP1243).

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