Ab initio calculation of electron affinities of diamond surfaces
Physical Review B - Condensed Matter and Materials Physics, ISSN: 1550-235X, Vol: 57, Issue: 15, Page: 9241-9245
1998
- 166Citations
- 51Captures
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Article Description
The electron affinity (EA) of various terminations of diamond surfaces has been calculated by the ab initio pseudopotential method. The bare, reconstructed (100) and (111) surfaces are found to have positive EA’s of 0.5 and 0.35 eV, respectively. The hydrogen-terminated surfaces (Formula presented), (Formula presented), and (111):H have sizable negative EA’s of order (Formula presented)2.4, (Formula presented)2.0, and (Formula presented)2.0 eV, respectively. A symmetrical canting was found to be the most stable geometry for the (Formula presented) surface. The oxygen-terminated surfaces have positive affinities of +2.6 eV for the more stable ether configuration, while the OH termination has a negative EA. The various values can be understood in terms of the surface dipole of the terminating bond. © 1998 The American Physical Society.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=0001161457&origin=inward; http://dx.doi.org/10.1103/physrevb.57.9241; https://link.aps.org/doi/10.1103/PhysRevB.57.9241; http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.57.9241/fulltext; http://link.aps.org/article/10.1103/PhysRevB.57.9241
American Physical Society (APS)
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