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Title: Reaction paths of phosphine dissociation on silicon (001)

Using density functional theory and guided by extensive scanning tunneling microscopy (STM) image data, we formulate a detailed mechanism for the dissociation of phosphine (PH{sub 3}) molecules on the Si(001) surface at room temperature. We distinguish between a main sequence of dissociation that involves PH{sub 2}+H, PH+2H, and P+3H as observable intermediates, and a secondary sequence that gives rise to PH+H, P+2H, and isolated phosphorus adatoms. The latter sequence arises because PH{sub 2} fragments are surprisingly mobile on Si(001) and can diffuse away from the third hydrogen atom that makes up the PH{sub 3} stoichiometry. Our calculated activation energies describe the competition between diffusion and dissociation pathways and hence provide a comprehensive model for the numerous adsorbate species observed in STM experiments.
Authors:
;  [1] ;  [2] ;  [3] ;  [2] ;  [3] ;  [1] ;  [4] ;  [1] ;  [4] ;  [4] ; ;  [5] ; ;  [2]
  1. Centre for Quantum Computation and Communication Technology, School of Physics, The University of Sydney, Sydney, NSW 2006 (Australia)
  2. Centre for Quantum Computation and Communication Technology, School of Physics, The University of New South Wales, Sydney, NSW 2052 (Australia)
  3. (United Kingdom)
  4. (Australia)
  5. School of Mathematical and Physical Sciences, The University of Newcastle, Callaghan, NSW 2308 (Australia)
Publication Date:
OSTI Identifier:
22493623
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 1; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACTIVATION ENERGY; ATOMS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; DIFFUSION; DISSOCIATION; HYDROGEN; MOLECULES; PH VALUE; PHOSPHINES; PHOSPHORUS; PHOSPHORUS HYDRIDES; SCANNING TUNNELING MICROSCOPY; SILICON; SURFACES; TEMPERATURE RANGE 0273-0400 K