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Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.

Publication ,  Journal Article
Yang, W; Parr, RG
Published in: Proceedings of the National Academy of Sciences of the United States of America
October 1985

The concepts of hardness eta = (2E/N2)nu and fukui function f(r) = [rho (r)/N]nu, which have recently been associated with the theory of chemical reactivity in molecules, are extended to the theory of metals. It is shown that at T = 0, 1/eta = g(epsilon F) and f(r) = g(epsilon F, r)/g(epsilon F), where g(epsilon F), and g(epsilon F, r) are the density of states and the local density of states, at the Fermi energy epsilon F. Softness S and local softness s(r) are defined as 1/eta and Sf(r), respectively, and it is shown that (formula; see text) where the averages are over a grand canonical ensemble. It is pointed out that the postulate that f(r) or g(epsilon F, r) determines site selectivity for metals in chemisorption and catalysis is synonymous with the recent argument by Falicov and Somorjai [Falicov, L. M. & Somorjai, G. A. (1985) Proc. Natl. Acad. Sci. USA 82, 2207-2211] that such selectivity is determined by low-energy density fluctuations.

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Published In

Proceedings of the National Academy of Sciences of the United States of America

DOI

EISSN

1091-6490

ISSN

0027-8424

Publication Date

October 1985

Volume

82

Issue

20

Start / End Page

6723 / 6726

Related Subject Headings

  • Metals
  • Mathematics
  • Chemistry
  • Chemical Phenomena
 

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Yang, W., & Parr, R. G. (1985). Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. Proceedings of the National Academy of Sciences of the United States of America, 82(20), 6723–6726. https://doi.org/10.1073/pnas.82.20.6723
Yang, W., and R. G. Parr. “Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.Proceedings of the National Academy of Sciences of the United States of America 82, no. 20 (October 1985): 6723–26. https://doi.org/10.1073/pnas.82.20.6723.
Yang W, Parr RG. Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. Proceedings of the National Academy of Sciences of the United States of America. 1985 Oct;82(20):6723–6.
Yang, W., and R. G. Parr. “Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.Proceedings of the National Academy of Sciences of the United States of America, vol. 82, no. 20, Oct. 1985, pp. 6723–26. Epmc, doi:10.1073/pnas.82.20.6723.
Yang W, Parr RG. Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. Proceedings of the National Academy of Sciences of the United States of America. 1985 Oct;82(20):6723–6726.
Journal cover image

Published In

Proceedings of the National Academy of Sciences of the United States of America

DOI

EISSN

1091-6490

ISSN

0027-8424

Publication Date

October 1985

Volume

82

Issue

20

Start / End Page

6723 / 6726

Related Subject Headings

  • Metals
  • Mathematics
  • Chemistry
  • Chemical Phenomena