Understanding Charge Transfer in Donor–Acceptor/Metal Systems: A Combined Theoretical and Experimental Study

Journal Of Physical Chemistry C 116, 17991 - 18001 (2012)

Understanding Charge Transfer in Donor–Acceptor/Metal Systems: A Combined Theoretical and Experimental Study

J. L. Cabellos, D. J. Mowbray, E. Goiri, A. El-Sayed, L. Floreano, D. G. de Oteyza, C. Rogero, J. E. Ortega, A. Rubio

We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor–acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray photoemission spectroscopy (XPS) measurements of the core-level shifts for three different monolayers adsorbed on a Ag substrate. Specifically, we consider perfluorinated pentacene (PFP), copper phthalocyanine (CuPc) and their 1:1 mixture (PFP+CuPc) adsorbed on Ag(111).

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Doi
http://dx.doi.org/10.1021/jp3004213
arxiv
http://arxiv.org/abs/1308.5277

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