HARDNESS, SOFTNESS, AND THE FUKUI FUNCTION IN THE ELECTRONIC THEORY OF METALS AND CATALYSIS
HARDNESS, SOFTNESS, AND THE FUKUI FUNCTION IN THE ELECTRONIC THEORY OF METALS AND CATALYSIS
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DOI：
10.1073/pnas.82.20.6723
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发表时间：
1985-01-01
影响因子：
11.1
通讯作者：
PARR, RG
中科院分区：
文献类型：
--
作者：
YANG, WT;PARR, RG
最近与分子化学反应性理论相关的硬度eta = (2E/N2)nu 和福井函数f(r) = [rho (r)/N]nu 的概念被扩展到金属理论。结果表明，在 T = 0 时，1/eta = g(epsilon F) 和 f(r) = g(epsilon F, r)/g(epsilon F)，其中 g(epsilon F) 和 g(epsilon F, r) 是费米能量 epsilon F 处的态密度和局域态密度。软度 S 和局域软度 s(r) 分别定义为 1/eta 和 Sf(r)，并且表明（公式；参见文本）其中平均值超过了大规范系综。指出 f(r) 或 g(epsilon F, r) 决定金属在化学吸附和催化中的位点选择性的假设与 Falicov 和 Somorjai 最近的论点同义 [Falicov, L. M. & Somorjai, G. A. (1985) Proc.国家。阿卡德。科学。 USA 82, 2207-2211]这种选择性是由低能量密度波动决定的。
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.