| 查看: 705 | 回复: 3 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 laiyangmeng 的 1 个金币 | |||
laiyangmeng金虫 (正式写手)
|
[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 |
回复此楼» 猜你喜欢
国家大人才课题组招收化学、材料化工类2026年调剂生
已经有0人回复
-
国家大人才课题组招收化学、材料化工类2026年调剂生
已经有0人回复
-
专业论文润色/翻译怎么收费?
已经有285人回复
-
天津科技大学-（院士团队）先进纤维与纸基功能材料团队 招收2026硕士调剂生
已经有0人回复
-
吉林工程技术师范学院 交叉学科研究院（08/07） 招收调剂
已经有4人回复
-
国家大人才课题组招收化学、材料化工类2026年调剂生
已经有0人回复
-
化工-材料与化工接收调剂3名
已经有0人回复
-
贵州大学2026年硕士研究生招生调剂缺额信息
已经有3人回复
-
河南理工大学化学化工学院招收硕士调剂生2名
已经有0人回复
-
大连工业大学招硕士研究生
已经有0人回复
-
河南理工大学化学化工学院招收硕士
已经有0人回复
ElectroWang
铜虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 610.4
- 散金: 6
- 红花: 1
- 帖子: 156
- 在线: 64.1小时
- 虫号: 307253
- 注册: 2006-12-16
- 专业: 常微分方程与动力系统
|
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. |
2楼2008-04-12 17:46:42
ElectroWang
铜虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 610.4
- 散金: 6
- 红花: 1
- 帖子: 156
- 在线: 64.1小时
- 虫号: 307253
- 注册: 2006-12-16
- 专业: 常微分方程与动力系统
★
laiyangmeng(金币+1,VIP+0):谢谢，不过还是不明白
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 |
3楼2008-04-12 17:47:31
laiyangmeng
金虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 715.4
- 散金: 230
- 红花: 4
- 帖子: 609
- 在线: 251.3小时
- 虫号: 126268
- 注册: 2005-12-07
- 性别: GG
- 专业: 催化化学
★
buffaloli(金币+1,VIP+0):多谢！呵呵,辛苦了!
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 ] |
4楼2008-04-12 21:03:41
