期刊
CHEMICAL PHYSICS LETTERS
卷 678, 期 -, 页码 28-34出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2017.04.018
关键词
Molecular dynamics; Surface diffusion; Organic photovoltaics; Pentacene derivatives; Au(111)
资金
- Nanoscale Science and Engineering Center for High-rate Nanomanufacturing [NSF EEC-0425826]
- NSF [DMR-1006863]
- NSF MRI [PHY-1229408]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1006863] Funding Source: National Science Foundation
Molecular dynamics simulations have been performed in both the ab initio and classical mechanics frameworks of 5,6,7-trithiapentacene-13-one (TFPO) molecules on flat Au(1 1 1) surfaces. Results show new surface diffusion characteristics including a strong preference for the molecule to align its long axis parallel to the sixfold Au(1 1 1) symmetry directions and subsequently diffuse along these close-packed directions, and a calculated activation energy for diffusion of 0.142 eV, about four times larger than that for pure pentacene on Au. The temperature-dependent diffusion coefficients were calculated to help quantify the molecular mobility during the experimentally observed process of forming self-assembled monolayers on gold electrodes. (C) 2017 Elsevier B.V. All rights reserved.
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