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Resolution of an Ancient Surface Science Anomaly: Work Function Change Induced by N Adsorption on Wf100g
 

Summary: Resolution of an Ancient Surface Science Anomaly: Work Function Change Induced
by N Adsorption on Wf100g
A. Michaelides,1
P. Hu,2
M.-H. Lee,3
A. Alavi,1
and D. A. King1,*
1
Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom
2
School of Chemistry, The Queen's University of Belfast, Belfast BT9 5AG, United Kingdom
3
Department of Physics, Tamkang University, Tamsui, 25137, Taiwan
(Received 2 February 2003; published 19 June 2003)
For many decades it has been assumed that an adsorbate centered above a metal surface and with a
net negative charge should increase the work function of the surface. However, despite their electro-
negativity, N adatoms on Wf100g cause a significant work function decrease. Here we present a
resolution of this anomaly. Using density functional theory, we demonstrate that while the N atom
carries a negative charge, of overriding importance is a reduction in the surface overspill electron
density into the vacuum, when that charge is engaged in bonding to the adatom. This novel

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry