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Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium‐copper clusters
Author(s) -
Karagiannis Efstathios E.,
Kefalidis Christos E.,
Petrakopoulou Ioanna,
Tsipis Constantinos A.
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21705
Subject(s) - bimetallic strip , density functional theory , electronic structure , chemistry , molecular orbital , absorption spectroscopy , ground state , molecular physics , ruthenium , computational chemistry , materials science , chemical physics , molecule , atomic physics , physics , metal , quantum mechanics , biochemistry , organic chemistry , catalysis
Abstract The structural, electronic, bonding, magnetic, and optical properties of bimetallic [Cu n Ru 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 nonlocal 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 [Cu n Ru m ] +/0/− clusters. The TD‐DFT computed UV–visible absorption spectra of the bimetallic clusters have been fully analyzed and assignments of all principal electronic transitions were made and interpreted in terms of contribution from specific molecular orbital excitations. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011