Diamond surface conductivity under atmospheric conditions; theoretical approach

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Ristein J
Zeitschrift: Journal of Physical Chemistry B
Verlag: American Chemical Society
Jahr der Veröffentlichung: 2005
Band: 109
Seitenbereich: 10304
ISSN: 1520-6106
eISSN: 1520-5207


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.


FAU-Autoren / FAU-Herausgeber

Ristein, Jürgen apl. Prof. Dr.
Lehrstuhl für Laserphysik

Zuletzt aktualisiert 2018-08-08 um 04:35