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

• Authors: Cristian Morari , Diana Bogdan , Ioan Turcu
• Languages of publication: 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.

Keywords

EN

phenothiazine; DFT; electronic structure; self-assembled monolayers; molecular electronics

Discipline

• 31.15.A-: Ab initiocalculations
• 31.15.es: Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies)

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2009
• Volume: 7
• Issue: 2
• Pages: 332-339

Dates

published

1 - 6 - 2009

online

26 - 4 - 2009

Contributors

author

Cristian Morari

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

author

Diana Bogdan

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

author

Ioan Turcu

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

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Identifiers

DOI

10.2478/s11534-008-0128-8