Strongly reshaped organic-metal interfaces: Tetracyanoethylene on Cu(100)

Abstract

The interaction of the strong electron-acceptor tetracyanoethylene (TCNE) with the Cu(100) surface has been studied with scanning tunneling microscopy experiments and first-principles density functional theory calculations. We compare two different adsorption models with the experimental results and show that the molecular self-assembly is caused by a strong structural modification of the Cu(100) surface rather than the formation of a coordination network by diffusing Cu adatoms. Surface atoms become highly buckled and the chemisorption of TCNE is accompanied by a partial charge-transfer.

arXiv comment4 pages, 3 figures, to appear in Physical Review Letters

References in corpus (3)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Surface diffusion coefficients by thermodynamic integration: Cu on Cu(100)

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