期刊
CHEMICAL PHYSICS LETTERS
卷 360, 期 1-2, 页码 47-52出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)00774-1
关键词
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The electronic polarization energies, P = P+ + P-, of a perylenetetracarboxylic acid dianhydride (PTCDA) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA transport gap on gold and silver. Both experiments and theory show that P is 500 meV larger in a PTCDA monolayer than in 50 Angstrom films. Electronic; polarization in systems with surfaces and interfaces are obtained self-consistently in terms of charge redistribution within molecules. (C) 2002 Elsevier Science B.V. All rights reserved.
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