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Structures, Thermochemical Properties, and Bonding of Mixed Alkaline-Earth-Metal Silicon Trimers Si3M+/0/– with M = Be, Mg, Ca
journal contribution
posted on 2015-06-18, 00:00 authored by Tran Dieu Hang, Huynh Minh Hung, Huyen Thi Nguyen, Minh Tho NguyenThe
ground state geometries, electronic structures, and thermochemical
properties of binary alkaline-earth-metal silicon clusters Si3M with M = Be, Mg, Ca in neutral, cationic, and anionic states
were investigated using quantum chemical computations. Lowest-lying
isomers of the clusters were determined on the basis of the composite
G4 energies. Along with total atomization energies, thermochemical
parameters were determined for the first time by means of the G4 and
coupled-cluster theory with complete basis set CCSD(T)/CBS approaches.
The most favored equilibrium formation sequences for Si3M clusters emerge as follows: all Si3M+/0/– clusters are formed by attaching the M atom into the corresponding
cation, neutral and anion silicon trimer Si3+/0/–, except for the Si3Mg+ and Si3Ca+ where the metal cations are bound to the neutral Si3. The resulting mixed tetramers exhibit geometrical and electronic
features similar to those of the pure silicon tetramer Si4+/0/–. Electron localization function (ELF) and
ring current analyses point out that the σ-aromatic character
of silicon tetramer remains unchanged upon substituting one Si atom
by one alkaline-earth-metal atom.
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Si 3M clustersM atomsilicon tetramerG 4 energiesmetal cationsatomization energiesSi 3.Si 3CaSi atomThermochemical Propertiesquantum chemical computationsthermochemical parametersCCSDSi 3MgELFequilibrium formation sequencestetramers exhibitanalyses pointCaThe ground state geometriesthermochemical propertiesG 4
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