title: Initial reaction of dimethylaluminum isopropoxide with hydrogen-terminated Si (001) surface using density functional theory.
abstract: The initial reaction of dimethylaluminum isopropoxide (Al(CH3)2OC3H7, DMAI) with a fully hydrogen-terminated Si (001) surface for aluminum oxide thin-film growth was investigated using density functional theory. Al-C and Al-O bonds of the adsorbed DMAI were easily broken to produce unimethylaluminum isopropoxide (-AICH3OC3H7, UMAI) group and dimethylaluminum (-Al(CH3)2, DMA) group on the surface, and methane (CH4) and isopropoxide (HOC3H7) as a by-product, respectively, with low energy barriers in the range of 0.22-0.35 eV. UMAI and DMA groups further reacted with the surface to form aluminum isopropoxide (-AlOC3H7) and unimethylaluminum (-AICH3) groups on the surface, and CH4 and HOC3H7 as a by-product, respectively.
authors.affiliation: School of Energy, Materials and Chemical Engineering, Korea University of Technology and Education, Cheonan, Chungnam 330-708, Korea.
authors.forename: Dae-Hee
authors.initials: DH
authors.lastname: Kim
authors.forename: Yeong-Cheol
authors.initials: YC
authors.lastname: Kim
mesh_terms: D000537:Aluminum Oxide / Q000737:chemistry*; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D012825:Silicon / Q000737:chemistry*
chemical_list: D006859:Hydrogen; D000537:Aluminum Oxide; D012825:Silicon