• Transactions on Electrical and Electronic Materials
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• v.11 no.1
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• pp.11-14
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• 2010

The interaction of -$Al(CH_3)_2$ with -OH on a fully OH-terminated Si (001) surface was studied using density functional theory. Two sites for $Al(CH_3)_3$ to react with the -OH on the surface were identified. The $-Al(CH_3)_2$ product energetically favored the dimer-row site rather than the inter-row site because the Al atom of $-Al(CH_3)_2$ at the dimer-row site was attracted by the lone pair electrons of the O atom in the neighboring -OH. The energy barrier for the transfer of the $-Al(CH_3)_2$ between the two sites was 0.11 eV, and therefore, the $-Al(CH_3)_2$ at the inter-row site can easily transfer to the dimer-row site at room temperature.

• Bulletin of the Korean Chemical Society
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• v.31 no.12
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• pp.3579-3582
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• 2010

We studied the reaction of tri-methylaluminum (TMA) on hydroxyl (OH)-terminated Si (001) surfaces for the initial growth of aluminum oxide thin-films using density functional theory. TMA was adsorbed on the oxygen atom of OH due to the oxygen atom’s lone pair electrons. The adsorbed TMA reacted with the hydrogen atom of OH to produce a di-methylaluminum group (DMA) and methane with an energy barrier of 0.50 eV. Low energy barriers in the range of 0 - 0.11 eV were required for DMA migration to the inter-dimer, intra-dimer, and inter-row sites on the surface. A unimethylaluminum group (UMA) was generated at each site with low energy barriers in the range of 0.21 - 0.25 eV. Among the three sites, the inter-dimer site was the most probable for UMA formation.