A model study of CO-CO adsorbate interaction on Si(100)-2x1

Article Abstract:

Ab initio molecular orbital and hybrid density functional theory calculations using cluster models of the surface were used to investigate the CO-CO adsorbate interaction on Si(100)-2X1. A description of the different adsorption combinations for one and two CO molecules on single- and double-dimer cluster models Si9H12 and Si15H16 were presented. The results showed that chemisorption of the first CO molecule induced a change in the surface charge of the Si dimer atoms. This inhibited further adsorbate-surface interaction.

Adsorption, Surface chemistry, Molecular orbitals

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Computational study on the kinetics and mechanism for the unimolecular decomposition of C6H5NO2 and the related C6H5 + NO2 and C6H5O + NO reactions

Article Abstract:

The kinetics and mechanism for the unimolecular dissociation of nitrobenzene and related association reactions C6H5 + NO2 and C6H5O + NO are studied computationally at the G2M(RCC, MP2) level of theory in conjunction with rate constant prediction with multichannel RRKM calculations. The results suggested that for C6H5 + NO2, the combination processes producing C6H5NO and C6H5NO2 are dominant at low temperature and high pressure.

Industrial Gas Manufacturing, Industrial gases, Hydrogen, Nitrogen Compounds, Carbon compounds

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Adsorption, isomerization, and decomposition of HCN on Si(100)2 x 1: A computational study with a double-dimer cluster model

Article Abstract:

The adsorption, isomerization and decomposition of HCN on Si(100)-2x1 surface are investigated by means of density functional theory calculations using a double-dimer cluster model. Calculations revealed that for single molecule adsorption, HCN and its HCN isomer can be adsorbed on a Si-Si dimer either dissociatively to molecularly in an end-on mode and in a side-on mode.

Silicon, Isomerization

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