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  1. 1 2009

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  1. 1 Bogdan D.

  2. 1 Morari C.

  3. 1 Turcu I.

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

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Morari C., Bogdan D., Turcu I.
Open Physics
|
2009
|
vol. 7
|
issue 2
332-339
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.
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