Jump to main content
Jump to site search

Issue 22, 2018
Previous Article Next Article

Dissociative adsorption of a multifunctional compound on a semiconductor surface: a theoretical study of the adsorption of hydroxylamine on Ge(100)

Author affiliations

Abstract

The adsorption behavior of hydroxylamine on a Ge(100) surface was investigated using density functional theory (DFT) calculations. These calculations predicted that hydroxylamine, a multifunctional compound consisting of a hydroxyl group and an amine group, would initially become adsorbed through N-dative bonding, or alternatively through the hydroxyl group via O–H dissociative adsorption. An N–O dissociative reaction may also occur, mainly via N-dative molecular adsorption, and the N–O dissociative product was calculated to be the most stable of all the possible adsorption structures. The calculations furthermore indicated the formation of the N–O dissociative product from the N-dative structure to be nearly barrierless and the dissociated hydroxyl and amine groups to be bonded to two Ge atoms of adjacent Ge dimers. Simulated STM images suggested the change in electron density that would occur upon adsorption of hydroxylamine in various adsorption configurations, and specifically indicated the N–O dissociative product to have greater electron density around the amine groups, and the hydroxyl groups to mainly contribute electron density to the unoccupied electronic states.

Graphical abstract: Dissociative adsorption of a multifunctional compound on a semiconductor surface: a theoretical study of the adsorption of hydroxylamine on Ge(100)

Back to tab navigation

Publication details

The article was received on 12 Jan 2018, accepted on 07 May 2018 and first published on 07 May 2018


Article type: Paper
DOI: 10.1039/C8CP00246K
Citation: Phys. Chem. Chem. Phys., 2018,20, 15335-15343
  •   Request permissions

    Dissociative adsorption of a multifunctional compound on a semiconductor surface: a theoretical study of the adsorption of hydroxylamine on Ge(100)

    H. Park and D. H. Kim, Phys. Chem. Chem. Phys., 2018, 20, 15335
    DOI: 10.1039/C8CP00246K

Search articles by author

Spotlight

Advertisements