Quantum-chemical study of the structure and properties of hypothetical superhard materials based on the cubic silicon-carbon nitrides

Article Abstract:

Research was conducted to examine the structural peculiarities and physical characteristics of the series of cubic silicon-carbon nitrides using density functional B3LYP/6-31G(d,p) measurements. Ten heavy-atom clusters were used to simulate the crystalline fragments of diamond, cubic silicon-carbon nitrides and cubic silicon solid. Results indicate that the quantum-chemical measurements at the B3LYP/6-31G(d,p) level of theory for the clusters permitted the structures, bulk modulus and unit cell parameters of real crystals to be reproduced.

Density functionals, Density functional theory, Nitrides

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Theoretical studies of CO adsorption on Si(100)-2 X 1 surface

Article Abstract:

The adsorption of CO on the Si(100)-2 X 1 surface with Si9H12 and SiH20 models was studied using molecular orbital and density functional calculations and vibrational frequencies of the various CO adsorption isomers were also examined. It was determined that the inclusion of a polarizarion d-function for the non-hydrogen atoms affects the estimated CO desorption energy by 1kcal/mol and that B3LYP/6-31G(d) satisfies the theory for measuring the geometries of the clusters and adsorbates.

Adsorption, Thermodynamics

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Quantum chemical prediction of reaction pathways and rate constants for dissociative adsorption of [CO.sub.x] and [NO.sub.x] on the graphite (0001) surface

Article Abstract:

The physisorption and dissociative adsorption reactions of [CO.sub.x] and [NO.sub.x] on a C95H24 graphene molecular fragment S as model for a graphite surface are calculated using the ONIOM(B3LYP:DFTB-D) integrated method. Results reveal that among [CO.sub.x] and [NO.sub.x] adsorbance species, the dissociative adsorption reactions of CO2 and both radical species NO and NO2 are likely candidates as a cause for high temperature oxidation and erosion of graphite (0001) surfaces.

Science & research, Quantum chemistry, Graphite, Chemical properties

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