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• W2018706916 endingPage "11448" @default.
• W2018706916 startingPage "11436" @default.
• W2018706916 abstract "Accurate potential energy surface calculations are presented for many of the key steps involved in diamond chemical vapor deposition on the {100} surface (in its 2 × 1 reconstructed and hydrogenated form). The growing diamond surface was described by using a large (∼1500 atoms) cluster model, with the key atoms involved in chemical steps being described by using a quantum mechanical (QM, density functional theory, DFT) method and the bulk of the atoms being described by molecular mechanics (MM). The resulting hybrid QM/MM calculations are more systematic and/or at a higher level of theory than previous work on this growth process. The dominant process for carbon addition, in the form of methyl radicals, is predicted to be addition to a surface radical site, opening of the adjacent C−C dimer bond, insertion, and ultimate ring closure. Other steps such as insertion across the trough between rows of dimer bonds or addition to a neighboring dimer leading to formation of a reconstruction on the next layer may also contribute. Etching of carbon can also occur; the most likely mechanism involves loss of a two-carbon moiety in the form of ethene. The present higher-level calculations confirm that migration of inserted carbon along both dimer rows and chains should be relatively facile, with barriers of ∼150 kJ mol−1 when starting from suitable diradical species, and that this step should play an important role in establishing growth of smooth surfaces." @default.
• W2018706916 created "2016-06-24" @default.
• W2018706916 creator A5019743038 @default.
• W2018706916 creator A5047006365 @default.
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• W2018706916 date "2008-10-07" @default.
• W2018706916 modified "2023-10-03" @default.
• W2018706916 title "Studies of Carbon Incorporation on the Diamond {100} Surface during Chemical Vapor Deposition using Density Functional Theory" @default.
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• W2018706916 doi "https://doi.org/10.1021/jp8034538" @default.
• W2018706916 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18837545" @default.
• W2018706916 hasPublicationYear "2008" @default.
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