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Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces. I. Electric-field gradient

Stefaan Cottenier UGent, V Bellini, M Cakmak, F Manghi and M Rots (2004) Physical Review B. 70(15).
abstract
We present a comparison between accurate ab initio calculations and a high-quality experimental data set (1986-2002) of electric-field gradients of Cd at different sites on Ni, Cu, Pd, and Ag surfaces. Experiments found a systematic rule to assign surface sites on (100) and (111) surfaces based on the main component of the electric-field gradient, a rule that does not work for (110) surfaces. Our calculations show that this particular rule is a manifestation of a more general underlying systematic behavior. When looked upon from this point of view, (100), (111) and (110) surfaces behave in precisely the same way. The physical mechanism behind the systematics of the EFG for other 5sp impurities (Cd-Ba) at different fcc surfaces sites is revealed, showing in a natural way why the first half of the 5p elements shows a coordination dependence that is opposite with respect to the second half.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
QUADRUPOLE INTERACTION, CD, INDIUM ATOMS, ADSORPTION SITES, AB-INITIO, WAVE BASIS-SET, MOLECULAR-CLUSTER CALCULATIONS, TOTAL-ENERGY CALCULATIONS, PD(111) SURFACES, DIFFUSION
journal title
Physical Review B
Phys. Rev. B
volume
70
issue
15
pages
155418 -
publisher
American Physical Society
place of publication
One Physics Ellipse, College PK, MD, USA
Web of Science type
Article
Web of Science id
000224855900094
JCR category
PHYSICS, CONDENSED MATTER
JCR impact factor
3.075 (2004)
JCR rank
8/60 (2004)
JCR quartile
1 (2004)
ISSN
1098-0121
DOI
10.1103/PhysRevB.70.155418
language
English
UGent publication?
no
classification
A1
id
758403
handle
http://hdl.handle.net/1854/LU-758403
date created
2009-09-25 10:55:46
date last changed
2017-01-02 09:57:01
@article{758403,
  abstract     = {We present a comparison between accurate ab initio calculations and a high-quality experimental data set (1986-2002) of electric-field gradients of Cd at different sites on Ni, Cu, Pd, and Ag surfaces. Experiments found a systematic rule to assign surface sites on (100) and (111) surfaces based on the main component of the electric-field gradient, a rule that does not work for (110) surfaces. Our calculations show that this particular rule is a manifestation of a more general underlying systematic behavior. When looked upon from this point of view, (100), (111) and (110) surfaces behave in precisely the same way. The physical mechanism behind the systematics of the EFG for other 5sp impurities (Cd-Ba) at different fcc surfaces sites is revealed, showing in a natural way why the first half of the 5p elements shows a coordination dependence that is opposite with respect to the second half.},
  author       = {Cottenier, Stefaan and Bellini, V and Cakmak, M and Manghi, F and Rots, M},
  issn         = {1098-0121},
  journal      = {Physical Review B},
  keyword      = {QUADRUPOLE INTERACTION,CD,INDIUM ATOMS,ADSORPTION SITES,AB-INITIO,WAVE BASIS-SET,MOLECULAR-CLUSTER CALCULATIONS,TOTAL-ENERGY CALCULATIONS,PD(111) SURFACES,DIFFUSION},
  language     = {eng},
  number       = {15},
  publisher    = {American Physical Society},
  title        = {Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces. I. Electric-field gradient},
  url          = {http://dx.doi.org/10.1103/PhysRevB.70.155418},
  volume       = {70},
  year         = {2004},
}

Chicago
Cottenier, Stefaan, V Bellini, M Cakmak, F Manghi, and M Rots. 2004. “Coordination Dependence of Hyperfine Interactions at Impurities on Fcc Metal Surfaces. I. Electric-field Gradient.” Physical Review B 70 (15): 155418.
APA
Cottenier, S., Bellini, V., Cakmak, M., Manghi, F., & Rots, M. (2004). Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces. I. Electric-field gradient. Physical Review B, 70(15), 155418.
Vancouver
1.
Cottenier S, Bellini V, Cakmak M, Manghi F, Rots M. Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces. I. Electric-field gradient. Physical Review B. One Physics Ellipse, College PK, MD, USA: American Physical Society; 2004;70(15):155418.
MLA
Cottenier, Stefaan, V Bellini, M Cakmak, et al. “Coordination Dependence of Hyperfine Interactions at Impurities on Fcc Metal Surfaces. I. Electric-field Gradient.” Physical Review B 70.15 (2004): 155418. Print.