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  4. First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure
 
research article

First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure

Rignanese, G. M.
•
Pasquarello, Alfredo  
2000
Applied Physics Letters

Using a first-principles approach, we assign N 1s core-level shifts at ammonium exposed Si(001)2x1 surfaces to definite bonding configurations of N atoms. Model structures are obtained by fully relaxing the atomic positions of N atoms in different bonding configurations. Calculated values of N 1s core-level shifts of N-Si-3, N-Si2H, and N-SiH2 structural units show a linear dependence on the number of nearest-neighbor H atoms, in good agreement with data from photoemission experiments. Our results support the picture in which NH3 is adsorbed dissociatively as NH2 and H. (C) 2000 American Institute of Physics. [S0003-6951(00)00305-3].

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Type
research article
DOI
10.1063/1.125815
Web of Science ID

WOS:000084938700011

Author(s)
Rignanese, G. M.
Pasquarello, Alfredo  
Date Issued

2000

Published in
Applied Physics Letters
Volume

76

Issue

5

Start page

553

End page

555

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43414
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