Publication: Surface stability and electronic structure of hydrogen- and fluorine-terminated diamond surfaces: A first principles investigation

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Title	Surface stability and electronic structure of hydrogen- and fluorine-terminated diamond surfaces: A first principles investigation
Authors/Editors*	F.G. Sen, Y. Qi, A.T. Alpas
Where published*	Journal of Materials Research
How published*	Journal
Year*	2009
Volume	24
Number	8
Pages	2461-2470
Publisher
Keywords
Link	http://www.mrs.org/s_mrs/sec_subscribe.asp?TrackID=4VETGYE2SK56EXDE9LG7P4AY7SAVYG99&CID=19775&DID=246438
Abstract	The effects of fluorine termination on the stability and bonding structure of diamond (111) surfaces were studied using first principles calculations and compared with hydrogen termination by creating mixed F- and H-containing diamond surfaces. Surface F atoms, similar to H, formed sp3-type bonding with C atoms, which resulted in a stable 11 configuration. The surface phase diagram built showed that the F-terminated surface was more stable in a larger phase space than H termination, because of the formation of strong ionic CâF bonds and the development of attractive forces between large F atoms, resulting in close packing of F atoms. Hence, the F-terminated diamond surface was more chemically inert. A large repulsive force was required to bring two F-terminated surfaces together, because of the negative charge on F atoms, resulting in reduced adhesion tendency between two F-terminated diamond surfaces compared with H-terminated surfaces.