Send to

Choose Destination
See comment in PubMed Commons below
J Phys Chem B. 2005 May 26;109(20):10304-11.

Diamond surface conductivity under atmospheric conditions: theoretical approach.

Author information

Department of Materials Chemistry, Angstrom Laboratory, Box 538, 75121 Uppsala, Sweden.


The electron transfer from an H-terminated diamond (100)-2 x 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 H(3)O(+) ion. The result is a hole delocalized over the whole diamond model slab. Also, a pronounced weakening of the H(3)O(+) bonds by the interaction with the diamond surface is observed.

PubMed Commons home

PubMed Commons

How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Chemical Society
    Loading ...
    Support Center