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- W2000419265 abstract "We have performed all electron full geometry optimizations, with no symmetry restrictions, at the Hartree-Fock abinitio level HF/6–31G∗//HF/3–21G∗ for all mixed clusters SinCm in the range (n+m ≤ 5). For the ground states, we systematically assess the size and composition dependence of some important electronic properties (such as vibrational spectra, incremental binding energies and HOMO-LUMO gaps). An analysis of the nature of the bonds formed in these systems, in terms of bond orders, is provided. From our calculations of incremental binding energies and HOMO-LUMO gaps, it is found that SiC2 and Si2C are stable fragments. When formed from evaporation of larger clusters, they become energetically favored channels, in agreement with recent photodissociation mass spectra experiments by Pellarin and coworkers." @default.
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- W2000419265 date "1998-12-01" @default.
- W2000419265 modified "2023-09-25" @default.
- W2000419265 title "Properties of silicon-carbon mixed clusters: A systematic abinitio study" @default.
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- W2000419265 doi "https://doi.org/10.1016/s0965-9773(99)00011-2" @default.
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