Diamond surface conductivity under atmospheric conditions: Theoretical approach

Article Abstract:

The electron transfer from an H-terminated diamond (100)-2 * 1 surface to a neutral or acidic water adlayer is investigated by using quantum mechanical DFT calculations under periodic boundary conditions. An electron transfer of 1.8 electrons per surface unit cell is observed to take place from the upper part of the diamond valence band to the lowest unoccupied molecular level of the aqueous adlayer that contains one H3O(super +) ion.

Usage, Electron transport, Density functionals, Density functional theory

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Are diamond nanoparticles cytotoxic?

Article Abstract:

Nanodiamonds are useful in a variety of biological applications, novel imaging techniques and biomedical nanorobots because of its low chemical reactivity and unique physical properties. The cytotoxicity of nanodiamonds is assessed in size from 2 to 10nm to ascertain the possible hazards of nanodiamonds to humans and other biological systems.

Nanotechnology, Nanoparticles

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Predicting facile epoxidation of the diamond (100) surface by dioxiranes and subsequent ring-opening reactions with nucleophiles

Article Abstract:

The viability of epoxidation of the diamond (100) surface by organic dioxiranes is theoretically predicted by means of density functional theory coupled with effective cluster models. The facile epoxidation of diamond (100) by dioxiranes presents a new alternative for oxidation of the diamond (100) surface.

Pesticide and Other Agricultural Chemical Manufacturing, Agricultural chemicals, not elsewhere classified, Dioxin, Dioxins, Nucleophiles, Ring-opening polymerization

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