Journal
APPLIED PHYSICS LETTERS
Volume 80, Issue 18, Pages 3304-3306Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1473237
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The atomic layer deposition of alumina using water and trimethylaluminum is investigated using the density functional theory. The atomistic mechanisms of the two deposition half-cycles on Al-CH3* and Al-OH* surface sites are investigated. Both half-cycle reactions proceed through the formation of an Al-O Lewis acid-base complex followed by CH4 formation. The Al-O complexes are relatively stable, with formation energies between 0.57 and 0.74 eV. The CH4 formation activation energies range from 0.52 to 0.91 eV and both half-cycle reactions are exothermic with overall enthalpies of reaction between 1.30 and 1.70 eV. (C) 2002 American Institute of Physics.
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