Structural, Electronic, Bonding, Magnetic, and Optical Properties of Bimetallic [Ru(n)Au(m)](0/+) (n plus m <= 3) Clusters (Journal article)

Garbounis, D. N./ Tsipis, A. C./ Tsipis, C. A.

The structural, electronic, bonding, magnetic, and optical properties of bimetallic [Ru(n)Au(m)](0/+) (n + m <= 3; n, m = 0-3) clusters were computed in the framework of the density functional theory (DFT) and time-dependent DFT (TD-DFT) using the full-range PBE0 non local hybrid GGA functional combined with the Def2-QZVPP basis sets. Several low-lying states have been investigated and the stability of the ground state spinomers was estimated with respect to all possible fragmentation schemes. Molecular orbital and population analysis schemes along with computed electronic parameters illustrated the details of the bonding mechanisms in the [Ru(n)Au(m)](0/+) clusters. The TD-DFT computed UV-visible absorption spectra of the bimetallic clusters have been fully analyzed and compared to those of pure gold and ruthenium clusters. Assignments of all principal electronic transitions are given and interpreted in terms of contribution from specific molecular orbital excitations. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 31: 2836-2852, 2010
Institution and School/Department of submitter: Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
Keywords: bimetallic clusters,ruthenium-gold clusters,dft calculations,electronic properties,optical properties,density-functional theory,transition-metal clusters,ion mobility measurements,excitation-energies,ruthenium clusters,rhodium clusters,cobalt clusters,binary clusters,silver clusters,argon matrices
ISSN: 0192-8651
Link: <Go to ISI>://000283615800002
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

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