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Surface migration during diamond growth studied by molecular orbital calculations
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
1999 (English)In: PHYSICAL REVIEW B-CONDENSED MATTER, Vol. 59, no 12, 8315-8322 p.Article in journal (Refereed) Published
Abstract [en]

Migration of various important species (H, CH3, CH2, C2H, and C2H2) on a diamond (111) surface has been investigated theoretically, using a cluster approach and the second-order Møller-Plesset perturbation theory. The order of the energies (barriers) obtained for a single jump between two neighboring radical sites is CH2<H<C2H≈CH3 (52, 248, 350, and 353 kJ/mol, respectively). The C2H2 species is assumed to migrate by an alternating onefold and difold site adsorption to the surface. The corresponding barrier obtained for C2H2 is 186 kJ/mol, which is somewhere in between that of CH2 and H. The present type of surface migration of chemisorbed species will, with one exception, be energetically favorable in comparison to any desorption process. In the case of C2H2, a desorption process will be energetically favorable.

Place, publisher, year, edition, pages
1999. Vol. 59, no 12, 8315-8322 p.
Keyword [en]
CHEMICAL-VAPOR-DEPOSITION; 111 SURFACE; MECHANISM; HYDROGEN; HYDROCARBONS; ADSORPTION; FILMS; MODEL
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-84874OAI: oai:DiVA.org:uu-84874DiVA: diva2:112782
Note
Addresses: Larsson Karin, Ångström Lab, Inorgan Chem, Box 538, S-75128 Uppsala, Sweden.Available from: 2006-10-19 Created: 2006-10-19 Last updated: 2011-01-14

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Larsson, KarinCarlsson, Jan-Otto

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