Electron-transfer doping on a (001) surface of diamond: Quantum mechanical study

Article Abstract:

A study on electron-transfer process from H-terminated diamond (001) surface to an acidic water adlayer leaving an induced p-type doping in the carbon layer using first-principal density functional theory, is performed. The study reveals that a perfect H-termination and presence of one OH group would give electron transfer of 1.76 and 1.89 e respectively and there would be transfer of electron from the upper diamond valence bond to the lowest unoccupied level in the adsorbate.

Electron transport

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The cycloadditions of various substituted carbenes, silylenes, and germylenes onto the diamond (100) surface: A theoretical exploration

Article Abstract:

Density functional theory coupled with effective cluster models is used to study the cycloadditions of 21 singlet-substituted carbenes, silylenes and germylenes onto the diamond (100) surface. The results have shown that, irrespective of carbenes, silylenes and germylenes, the cycloadditions of those with electropositive substituents onto diamond (100) are more favorable than those with electronegative and [pi]-donating substituents both thermodynamically and kinetically.

Usage, Ring formation (Chemistry), Cyclization (Chemistry)

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Chemisorption of C2 biradical and acetylene on reconstructed diamond(111)-(2 X 1)

Article Abstract:

The studies were done to obtain the first principles calculations for the atomic and electronic structure of the diamond-(111)-(2 X 1) face adsorbed with C2 or C2H2 based on the density functional theory (DFT). The results show that depending on the initial bonding configuration of the C2 biradical on the Pandey chain, different superstructures are formed.

Chemistry, Physical and theoretical, Physical chemistry, Acetylene, Carbon compounds, Chemical properties

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