Phenanthrenequinone adsorbed on Si(001): Geometries, electronic properties, and optical response

Article Abstract:

The adsorption of phenanthrenequinone on the Si(100) surface is studied by means of first principles calculations using gradient-corrected density functional theory together with ultrasoft pseudopotentials and the projector augmented wave method. A detailed analysis illustrates that the bonding to the surface has to be taken into accurate consideration to reveal the molecule's contribution to the surface optical response.

Optical properties, Adsorption

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Nonequilibrium activated dissociative chemisorption: SiH(sub 4) on Si(100)

Article Abstract:

A three-parameter local hot spot model of gas-surface reactivity was employed to analyze and predict dissociative sticking coefficients for SiH(sub 4) incident on Si(100) under varied nonequilibrium conditions. The threshold energy for SiH(sub 4) dissociative chemisorption is found to be 19kJ/mol, in quantitative agreement with recent GGA-DFT calculations.

Dissociation, Dissociation reactions

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Electronic excited states of Si(100) and organic molecules adsorbed on Si(100)

Article Abstract:

The electronic excited states of the Si(100) surface and acetylene, 9,10-phenanthrenequinone and benzene adsorbed on Si(100) is studied with time-dependent density functional theory. The results show that on clean Si(100), the low-lying excitation corresponds to transitions between the pi orbitals of the silicon-silicon dimers.

Petrochemical Manufacturing, Benzene, Analysis, Excited state chemistry, Acetylene

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