THERMOCHEMICAL PARAMETERS OF SOME SMALL PURE AND DOPED SILICON CLUSTERS

Nguyen Minh Tam

Abstract


Quantum chemical computations of thermochemical parameters of several series of small pure and doped silicon clusters are reviewed. We analyzed the performance of the coupled-cluster theory with energies extrapolated up to complet basis set, CCSD(T)/CBS and the composite G4 method in determining the total atomization energies (TAE), standard heats of formation (∆fH0), electron affinities (EA) and ionization energies (IE) and other thermochemical parameters with respect to available experimental data. The latter were determined with large error margins.


Keywords


Silicon Clusters, Doped silicon clusters, Thermochemical parameters, Total atomization energies, Heats of formation, Ionization energies, electron affinities.

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DOI: https://doi.org/10.15625/2525-2518/55/6A/12362 Display counter: Abstract : 122 views. PDF : 96 views.

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Published by Vietnam Academy of Science and Technology