@inproceedings{323e5c0ed8c044afb8d62cf2fa8535ea,
title = "Ab initio quantum chemical studies of hydrogen and halogen migration on the diamond (110) surface",
abstract = "Activation energies for the migrations of H,F, and Cl on the diamond C(110) surface are calculated by quantum chemical methods using hydrocarbon cluster models. The calculations include extensive basis sets with many-body effects at the level of single and double excitations from Hartree-Fock and Complete-Active-Space wavefunctions. The calculated activation barriers for the (1,2) and (1,3) migrations indicate that such migrations are too slow to complete with gas-surface reactions during chemical-vapor deposition of diamond. However, the (1,4) migrations of both H and Cl are calculated to be sufficiently fast to complete with gas-surface reactions under typical diamond growth conditions.",
author = "Melnik, \{M. S.\} and Goodwin, \{D. G.\} and Goddard, \{W. A.\}",
year = "1994",
month = jan,
day = "1",
language = "English",
isbn = "1558992162",
series = "Materials Research Society Symposium Proceedings",
publisher = "Publ by Materials Research Society",
pages = "349--354",
editor = "Desu, \{Seshu B.\} and Beach, \{David B.\} and Wessels, \{Bruce W.\} and Suleyman Gokoglu",
booktitle = "Mechanisms of Thin Film Evolution",
note = "Proceedings of the 1993 Fall Meeting of the Materials Research Society ; Conference date: 29-11-1993 Through 02-12-1993",
}