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A. D. Becke, “Local Exchange-Correlation Approximations and First-Row Molecular Dissociation Energies,” International Journal of Quantum Chemistry, Vol. 27, No. 5, 1985, pp. 585-594. doi:10.1002/qua.560270507

has been cited by the following article:

• TITLE: Bonding Characteristics of TiC and TiN

  AUTHORS: Kuiying Chen, Sami Kamran

  KEYWORDS: Ab Initio Calculation; Chemical Bond; Electron Localized Function; TiC; TiN

  JOURNAL NAME: Modeling and Numerical Simulation of Material Science, Vol.3 No.1, January 21, 2013

  ABSTRACT: Using ab initio density functional theory calculations, the electron localization function (ELF) of typical transition metal carbide TiC and nitride TiN were computed and analyzed to reveal their nature of the chemical bonds. The ELF approach was initially validated through typical examples of covalent-bonding Diamond (C) and ionic-bonding sodium chloride NaCl. Our results clearly demonstrate the dominantly ionic bonding characteristics of TiC and TiN. It is also suggested that the high mechanical hardness of TiC and TiN can be explained without evoking strong covalence.