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Diamond surface conductivity under atmospheric conditions; theoretical approach

Ristein J (2005)

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Publication Type: Journal article

Publication year: 2005

Journal

Publisher: American Chemical Society

Book Volume: 109

Pages Range: 10304

DOI: 10.1021/jp050419h

Abstract

The electron transfer from an H-terminated diamond (100)-2 × 1 surface to a neutral or acidic water adlayer has been theoretically investigated, using quantum mechanical DFT calculations under periodic boundary conditions. A surface conductivity of p-type was found to be induced by the acidic environment. An electron transfer of 1.8 electrons per surface unit cell was 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⁺1 ion. The result is a hole delocalized over the whole diamond model slab. Also, a pronounced weakening of the H3O ⁺ bonds by the interaction with the diamond surface is observed. © 2005 American Chemical Society.

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How to cite

APA:

Ristein, J. (2005). Diamond surface conductivity under atmospheric conditions; theoretical approach. Journal of Physical Chemistry B, 109, 10304. https://doi.org/10.1021/jp050419h

MLA:

Ristein, Jürgen. "Diamond surface conductivity under atmospheric conditions; theoretical approach." Journal of Physical Chemistry B 109 (2005): 10304.

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