In this paper, within an ab initio framework, we are able to calculate the charge transfer er of N and Si adatoms on an Al surface described as jellium. We find Q(T) = 0.53 electrons for N, and Q(T) = 0.31 electrons for Si, at the adatom-surface equilibrium distance. This indicates a more ionic character of the N chemisorption bond on Al. These results are confirmed by a spectral analysis of both bonds.
Trioni, M., Montalenti, F., Brivio, G. (1996). Charge transfer in chemisorption: N and Si on A1. SOLID STATE COMMUNICATIONS, 99(1), 7-11 [10.1016/0038-1098(96)00247-5].
Charge transfer in chemisorption: N and Si on A1
MONTALENTI, FRANCESCO CIMBRO MATTIA;BRIVIO, GIANPAOLO
1996
Abstract
In this paper, within an ab initio framework, we are able to calculate the charge transfer er of N and Si adatoms on an Al surface described as jellium. We find Q(T) = 0.53 electrons for N, and Q(T) = 0.31 electrons for Si, at the adatom-surface equilibrium distance. This indicates a more ionic character of the N chemisorption bond on Al. These results are confirmed by a spectral analysis of both bonds.
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