Research article summary (published 2 May 2007):

Optical spectra of Cu, Ag, and Au monomers and dimers at regular sites and oxygen vacancies of the MgO(001) surface. A systematic time-dependent density functional study using embedded cluster models.

Full Abstract

Polarization-resolved optical spectra of coinage metal monomers and dimers Mn (M=Cu, Ag, Au; n=1, 2) at ideal O2- sites of MgO(001) as well as at oxygen vacancies, Fs and Fs+, of that surface were established using a computational approach based on linear response time-dependent density functional theory. Calculations were performed for structures determined by applying a generalized-gradient density functional method to cluster models embedded in an elastic polarizable environment. This embedding scheme provides an accurate description of substrate relaxation and long-range electrostatic interaction. We compared the optical properties of adsorbed atoms and dimers with those of the corresponding gas-phase species and we systematically analyzed trends among congeners.

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Author information

Author/s: Bosko, Sergey I (SI); Moskaleva, Lyudmila V (LV); Matveev, Alexei V (AV); Rösch, Notker (N);

Affiliation: Department Chemie, Technische Universität München, 85747 Garching, Germany.

Journal and publication information

Publication Type: Journal Article

Journal: The journal of physical chemistry. A (J Phys Chem A), published in United States. (Language: eng)

Reference: 2007-Jul; vol 111 (issue 29) : pp 6870-80

Dates: Created 2007/07/19; Completed 2007/11/27;

PMID: 17477512, status: PubMed-not-MEDLINE (last retrieval date: 11/6/2008)

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