title: Theoretical and spectroscopic study of the reaction of diethylhydroxylamine on silicon(100)-2 x 1.
abstract: Incorporating diversity into structures constructed from the organic modification of silicon surfaces requires the use of molecules that contain multiple substituents of different types. In this work we examine the possible dissociation pathways of diethylhydroxylamine (DEHA, (C(2)H(5))(2)NOH) on the surface of clean silicon(100)-2x1 using cluster and planewave computational methods and high resolution electron energy loss spectroscopy. Our computational results show that DEHA initially forms a strongly-bound complex with the surface via a dative N-Si bond. A low-barrier O-H bond scission then occurs yielding a surface silicon dimer capped by the (C(2)H(5))(2)NO and H fragments. Calculated and measured vibrational spectra support the computed reaction mechanism.
authors: National Institute for Nanotechnology, 11412 Saskatchewan Drive, Edmonton, Alberta, Canada T6G 2M9. Gino.DiLabio@nrc.ca
authors: Gino A
authors: GA
authors: DiLabio
authors: Stanislav A
authors: SA
authors: Dogel
authors: Amsalu
authors: A
authors: Anagaw
authors: Jason L
authors: JL
authors: Pitters
authors: Robert A
authors: RA
authors: Wolkow
mesh_terms: D003198:Computer Simulation; D006898:Hydroxylamines / Q000737:chemistry*; D008956:Models, Chemical; D012825:Silicon / Q000737:chemistry*; D046590:Spectroscopy, Electron Energy-Loss / Q000379:methods; D014732:Vibration
chemical_list: D006898:Hydroxylamines; C033314:N,N-diethylhydroxylamine; D012825:Silicon