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Number of results

Journal

2009 | 7 | 2 | 332-339

Article title

A first-principles study of π-conjugated thiol phenothiazine derivatives adsorbed on Au(111) surface

Content

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EN

Abstracts

EN
We present an extensive theoretical study of a series of phenothiazine derivatives adsorbed on Au(111). A series of experimentally accessible quantities are calculated (ultra-violet photoemission spectra, scanning tunneling microscopy images). All simulations were performed by using DFT techniques and LCAO expansion of the molecular orbitals. The microscopic picture established in this work provides a deeper understanding of the interfacial processes that govern the working principle of single-molecule electronics and organic electronic devices.

Contributors

  • National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath St., 400293, Cluj-Napoca, Romania
author
  • National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath St., 400293, Cluj-Napoca, Romania
author
  • National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath St., 400293, Cluj-Napoca, Romania

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11534-008-0128-8
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