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• W2037920171 abstract "In order to clarify factors determining the interface dipole, we have studied the electronic structures of pentacene adsorbed on Cu(111), Ag(111), and Au(111) by using first-principles density functional theoretical calculations. In the structural optimization, a semiempirical van der Waals (vdW) approach [S. Grimme, J. Comput. Chem. 27, 1787 (2006)] is employed to include long-range vdW interactions and is shown to reproduce pentacene-metal distances quite accurately. The pentacene-metal distances for Cu, Ag, and Au are evaluated to be 0.24, 0.29, and 0.32 nm, respectively, and work function changes calculated by using the theoretically optimized adsorption geometries are in good agreement with the experimental values, indicating the validity of the present approach in the prediction of the interface dipole at metal/organic interfaces. We examined systematically how the geometric factors, especially the pentacene-substrate distance (ZC), and the electronic properties of the metal substrates contribute to the interface dipole. We found that at ZC≥0.35 nm, the work function changes (Δϕ’s) do not depend on the substrate work function (ϕm), indicating that the interface level alignment is nearly in the Schottky limit, whereas at ZC≤0.25 nm, Δϕ’s vary nearly linearly with ϕm, and the interface level alignment is in the Bardeen limit. Our results indicate the importance of both the geometric and the electronic factors in predicting the interface dipoles. The calculated electronic structure shows that on Au, the long-range vdW interaction dominates the pentacene-substrate interaction, whereas on Cu and Ag, the chemical hybridization contributes to the interaction." @default.
• W2037920171 created "2016-06-24" @default.
• W2037920171 creator A5023048045 @default.
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• W2037920171 creator A5049978464 @default.
• W2037920171 creator A5050292608 @default.
• W2037920171 creator A5064050125 @default.
• W2037920171 date "2010-04-02" @default.
• W2037920171 modified "2023-10-04" @default.
• W2037920171 title "Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: Vacuum level shifts and electronic structures" @default.
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• W2037920171 doi "https://doi.org/10.1063/1.3373389" @default.
• W2037920171 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20387950" @default.
• W2037920171 hasPublicationYear "2010" @default.
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