Issue

Vol. 28 No. 6 (2016): Vol 28 Issue 6

Copyright (c) 2016 AJC

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

A Study on Relation Between Band Gap and Orbital Electronegativities of sp-Bonded Compounds

https://doi.org/10.14233/ajchem.2016.19626
Chang-Suk Han
Department of Defense Science & Technology, Hoseo University, 165, Sechul-Ri, Baebang-myeon, Asan-si, Chungnam 336-795, Republic of Korea
Soo-Man Lee
Department of Nanobiotronics, Hoseo University, 165, Sechul-Ri, Baebang-myeon, Asan-si, Chungnam 336-795, Republic of Korea

Corresponding Author(s) : Chang-Suk Han

hancs@hoseo.edu

Asian Journal of Chemistry, Vol. 28 No. 6 (2016): Vol 28 Issue 6

Abstract

An empirical relation between band gap and orbital electronegativities, which are based on Zunger’s orbital radii, is determined by a simplified bond orbital model. Bonding parameter for each A-B bond among 35 elements can be constructed using the empirical relation. The bonding parameter can predict compound formation between sp-bonding atoms with about 90 % accuracy. The error of the judgement using the bonding parameter is within about 20 kJ/g-atom of heat of formation for most of the unpredictable compounds.

Keywords

Band gap Orbital electronegativity Compound formation Orbital model
Han, C.-S., & Lee, S.-M. (2016). A Study on Relation Between Band Gap and Orbital Electronegativities of sp-Bonded Compounds. Asian Journal of Chemistry, 28(6), 1215–1217. https://doi.org/10.14233/ajchem.2016.19626
Download Citation
Endnote/Zotero/Mendeley (RIS)
BibTeX
References
  1. W. Marcoin, K. Pasterny and R. Wrzalik, J. Mol. Struct., 743, 85 (2005); doi:10.1016/j.molstruc.2004.12.061.
  2. Z. Zheng, J. Zhao, Y. Sun and S. Zhang, Chem. Phys. Lett., 550, 94 (2012); doi:10.1016/j.cplett.2012.09.017.
  3. S.M. Morton and L. Jensen, J. Chem. Phys., 133, 074103 (2010); doi:10.1063/1.3457365.
  4. D.A. Egger, F. Rissner, G.M. Rangger, O.T. Hofmann, L. Wittwer, G. Heimel and E. Zojer, Phys. Chem. Chem. Phys., 12, 4291 (2010); doi:10.1039/b924238b.
  5. C. Kalyanaraman, D. Lemoine and B. Jackson, Phys. Chem. Chem. Phys., 1, 1351 (1999); doi:10.1039/a808486f.
  6. L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca (1960).
  7. J.C. Phillips, Rev. Mod. Phys., 42, 317 (1970); doi:10.1103/RevModPhys.42.317.
  8. J. Gerkema and A.R. Miedema, Surf. Sci., 124, 351 (1983); doi:10.1016/0039-6028(83)90796-3.
  9. G. Simons and A.N. Bloch, Phys. Rev. B, 7, 2754 (1973); doi:10.1103/PhysRevB.7.2754.
  10. A. Zunger, Phys. Rev. B, 22, 5839 (1980); doi:10.1103/PhysRevB.22.5839.
  11. D.G. Pettifor, J. Phys. C, 19, 285 (1986).
  12. W.A. Harrison, Phys. Rev. B, 8, 4487 (1973); doi:10.1103/PhysRevB.8.4487.
  13. W.A. Harrison and S. Ciraci, Phys. Rev. B, 10, 1516 (1974); doi:10.1103/PhysRevB.10.1516.
  14. J. Zaanen and G.A. Sawatzky, J. Solid State Chem., 88, 8 (1990); doi:10.1016/0022-4596(90)90202-9.
  15. A. Bert, M. Llunell, R. Dovesi and C.M. Zicovich-Wilson, Phys. Chem. Chem. Phys., 5, 5319 (2003); doi:10.1039/b307731d.
  16. G. Van Hooydonk, Theochem., 138, 361 (1986); doi:10.1016/0166-1280(86)80028-8.
  17. P. Vogl, H.P. Hjalmarson and J.D. Dow, J. Phys. Chem. Solids, 44, 365 (1983); doi:10.1016/0022-3697(83)90064-1.
  18. V.V. Atuchin, J.C. Grivel, A.S. Korotkov and Z. Zhang, J. Solid State Chem., 181, 1285 (2008); doi:10.1016/j.jssc.2008.01.046.
Read More
Author biographies is not available.
Download
PDF
Statistic
Read Counter : 0 Download : 0