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小木虫论坛-学术科研互动平台 » 化学化工区 » 催化 » 计算半导体的absolute electronegativity
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laiyangmeng

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[交流] 计算半导体的absolute electronegativity

如题！
看资料上有计算半导体的absolute electronegativity,查资料也搞不清如何计算的？
有知道的虫子们帮帮忙啊
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1楼 2008-04-12 17:15:38
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ElectroWang

铜虫 (小有名气)
这个都有什么用啊.是理论计算的吗?
我查了下啊.

参考资料

^ a b "Electronegativity.", IUPAC Compendium of Chemical Terminology
^ a b c Pauling, L. (1932). "The Nature of the Chemical Bond. IV. The Energy of Single Bonds and the Relative Electronegativity of Atoms". J. Am. Chem. Soc. 54 (9): 3570–3582. doi:10.1021/ja01348a011.  
^ a b c Pauling, Linus (1960). Nature of the Chemical Bond (3rd Edn.). Ithaca, NY: Cornell University Press. pp. 88–107.
^ Greenwood, N. N.; Earnshaw, A. (1984). Chemistry of the Elements. Oxford: Pergamon. ISBN 0-08-022057-6. p. 30.
^ a b c Allred, A. L. (1961). "Electronegativity values from thermochemical data". J. Inorg. Nucl. Chem. 17 (3–4): 215–221. doi:10.1016/0022-1902(61)80142-5.  
^ Mulliken, R. S. (1934). J. Chem. Phys. 2:782. Mulliken, R. S. (1935). J. Chem. Phys. 3:573.
^ Pearson, R. G. (1985). J. Am. Chem. Soc. 107:6801.
^ Huheey, J. E. (1978). Inorganic Chemistry (2nd Edn.). New York: Harper & Row. p. 167.
^ This second relation has been recalculated using the best values of the first ionization energies and electron affinities available in 2006.
^ Allred, A. L.; Rochow, E. G. (1958). J. Inorg. Nucl. Chem. 5:264.
^ Sanderson, R. T. (1983). "Electronegativity and bond energy." J. Am. Chem. Soc. 105:2259.
^ Sanderson, R. T. (1983). Polar Covalence. New York: Academic Press.
^ N. S. Zefirov, M. A. Kirpichenok, F. F. Izmailov, and M. I.Trofimov, Dokl. Akad. Nauk SSSR, 1987, 296: 883 [Dokl.Chem., 1987 (Engl. Transl.)].
^ M.I.Trofimov, E.A.Smolenskii, Russian Chemical Bulletin, 2005, 54(9): 2235.(http://dx.doi.org/10.1007/s11172-006-0105-6).
^ Allen, L. C. (1989). J. Am. Chem. Soc. 111:9003.
^ a b The widely quoted Pauling electronegativity of 0.7 for francium is an extrapolated value of uncertain provenance. The Allen electronegativity of caesium is 0.66.
^ See, e.g., Bellamy, L. J. (1958). The Infra-Red Spectra of Complex Molecules (2nd Edn.). New York: Wiley. p. 392.
^ Spieseke, H.; Schneider, W. G. (1961). J. Chem. Phys. 35:722.
^ Clasen, C. A.; Good, M. L. (1970). Inorg. Chem. 9:817.
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2楼2008-04-12 17:46:42
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ElectroWang

铜虫 (小有名气)
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laiyangmeng(金币+1,VIP+0):谢谢，不过还是不明白
Electronegativity, symbol χ, is a chemical property that describes the ability of an atom (or, more rarely, a functional group) to attract electrons (or electron density) towards itself in a covalent bond.[1] First proposed by Linus Pauling in 1932 as a development of valence bond theory,[2] it has been shown to correlate with a number of other chemical properties. Electronegativity cannot be directly measured and must be calculated from other atomic or molecular properties. Several methods of calculation have been proposed and, although there may be small differences in the numerical values of the electronegativity, all methods show the same periodic trends between elements.

The most commonly used method of calculation is that originally proposed by Pauling. This gives a dimensionless quantity, commonly referred to as the Pauling scale, on a relative scale running from 0.7 to 4.0 (hydrogen = 2.2). When other methods of calculation are used, it is conventional (although not obligatory) to quote the results on a scale that covers the same range of numerical values: this is known as an electronegativity in Pauling units.

Electronegativity, as it is usually calculated, is not strictly an atomic property, but rather a property of an atom in a molecule:[3] the equivalent property of a free atom is its electron affinity. It is to be expected that the electronegativity of an element will vary with its chemical environment,[4] but it is usually considered to be a transferable property, that is to say that similar values will be valid in a variety of situations.
也有一些方法:

Methods of calculation
2.1 Pauling electronegativity
2.2 Mulliken electronegativity
2.3 Allred–Rochow electronegativity
2.4 Sanderson electronegativity
2.5 Allen electronegativity
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3楼2008-04-12 17:47:31
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laiyangmeng

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★
buffaloli(金币+1,VIP+0):多谢！呵呵,辛苦了!
EVB ) X - E e + 0.5Eg
where EVB is the VB edge potential, X is the electronegativity
of the semiconductor, which is the geometric mean of the
electronegativity of the constituent atoms, E e is the energy of
free electrons on the hydrogen scale (4.5 eV), Eg is the band
gap energy of the semiconductor, and ECB can be determined
by ECB ) EVB - Eg. The X values for BaTiO3 and Bi2O3 are
ca. 5.242 and 5.986 eV, respectively.
文献：J. Phys. Chem. C 2007, 111, 18288-18293
Photocatalytic Activities of Heterojunction Semiconductors Bi2O3/BaTiO3: A Strategy for
the Design of Efficient Combined Photocatalysts

[ Last edited by laiyangmeng on 2008-4-12 at 21:19 ]
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