Theoretical and spectroscopic study of the reaction of diethylhydroxylamine on silicon(100)-2×1

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, (C₂H₅)₂NOH) on the surface of clean silicon(100)-2×1 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 (C₂H₅)₂NO and H fragments. Calculated and measured vibrational spectra support the computed reaction mechanism.