A theoretical analysis of a diamond (100)-(2×1) dimer bond
- 1 April 1995
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 102 (13) , 5486-5491
- https://doi.org/10.1063/1.469277
Abstract
The nature of the bonding between the carbon atoms of reconstructed dimers on a dehydrogenated (100)‐(2×1) diamond surface is examined. Utilizing a complete active space self‐consistent field (CASSCF) description and a 6‐31G** basis set it is demonstrated that such dimer units form a biradical and are not purely π bonded as has often been conjectured. The significance of these findings for growth mechanisms on diamond surfaces involving radical sites is discussed.Keywords
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