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Synthesis of Bimetallic Pt/Sn-based Nanoparticles in Ionic Liquids
Published on: August 23, 2018
Structural, electronic, bonding, magnetic, and optical properties of bimetallic [Ru(n)Au(m)](0/+) (n + m ≤ 3)
Dimitrios N Garbounis1, Athanassios C Tsipis, Constantinos A Tsipis
1Faculty of Chemistry, Laboratory of Applied Quantum Chemistry, Aristotle University of Thessaloniki, Thessaloniki 541 24, Greece.
Abstract:
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.
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