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, (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.

Chemical manipulation of multifunctional hydrocarbons on silicon surfaces

“…The combination of computational studies and HREELS suggests that this compound initially forms a strongly bound adduct via a dative N-Si bond common for amines as was mentioned in Section 2. However, further low-barrier O-H bond dissociation leaves the two expected fragments on the Si(100)-2×1 surface: H-and (C 2 H 5 ) 2 NO- [353].…”

Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations

“…PWs are predominantly employed in condensed phase studies where functionals at the GGA level are a common compromise between efficiency and accuracy. Improvements for GGA based predictions on atom centered corrections (typically implemented in the form of pseudo potentials) were found for various properties, such as London dispersion [149][150][151]169], vibrational frequencies [152], band gaps [170][171][172], and relativistic effects [173,174]. Therefore, we have studied if one can improve the PBE prediction of rotational profiles using custom generated torsion corrected atom centered potentials (TCACP).…”

Creation of Ordered Layers on Semiconductor Surfaces: An ab Initio Molecular Dynamics Study of the SiC(001)-3×2 and SiC(100)-c(2×2) Surfaces

“…semiconductors such as H-terminated Si(111) and Si(100) or Si(100)-2×1a st h e preferred substrates. Various molecules can be grown into lines on the H-terminated surfaces (McNab & Polanyi, 2006), and on the Si(100)-2×1 surface, styrene and derivatives such as 2,4-dimethylstyrene or longer chain alkenes can be used to grow wires along the dimer rows (DiLabio et al, 2007;2004;Hossain et al, 2005a;Zikovsky et al, 2007). More recently, allylic mercaptan and acetophenone have been shown to grow across dimer rows on the H:Si(100)-2×1 surface (Ferguson et al, 2009;Hossain et al, 2005c;.…”