Theory of alkyl-terminated silicon quantum dots

Article Abstract:

A series of ab initio calculations are carried out and hydrogen-passivated dots are compared with those having alkyl groups at the surface to investigate changes in the optical properties of Si quantum dots as a function of surface passivation. It is found that while on clusters with reconstructed surfaces complete alkyl passivation is possible, steric repulsion prevents full passivation of Si dots with unreconstructed surfaces.

Science & research, Research, Quantum theory, Quantum mechanics, Optical properties, Alkyl groups

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A theoretical study of biotin chemisorption on Si-SiC(001) surfaces

Article Abstract:

A theoretical investigation of the structural and electronic properties of biotin chemisorbed on a biocompatible substrate, Si-SiC(001) surfaces is carried out. The calculations show that, upon chemisorption, biotin retains the electronic properties responsible for its strong affinity to proteins.

Analysis, Affinity labeling, Properties, Structure, Biotin

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Density functional theory study of one-dimensional growth of styrene on the hydrogen-terminated Si(001)-(3x1) surface

Article Abstract:

The reaction of styrene is examined by focusing on the differences between the (2x1) and (3x1) structures. Due to the absence of the SiH2 subunits, growth parallel to the Si dimer rows is favored on the H-Si(001)-(2x1) surface.

Industrial Gas Manufacturing, Industrial gases, Hydrogen, Usage, Density functionals, Density functional theory, Chemical properties

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