Directionality of the metallic bonding in titanium carbide |
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| Institution: | 1. Christian Doppler Laboratory for Application Oriented Coating Development at the Institute of Materials Science and Technology, TU Wien, Vienna, Austria;2. Institute of Materials Science and Technology, TU Wien, Vienna, Austria;3. Analytical Instrumentation Center, TU Wien, Vienna, Austria;4. Plansee Composite Materials GmbH, Lechbruck am See, Germany;5. Oerlikon Balzers, Oerlikon Surface Solutions AG, Balzers, Liechtenstein |
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| Abstract: | The ionic-covalent bonding in TiC is studied within a CNDO parameterized cluster model. Distribution of charge density reveals a directionality of the Ti-Ti metal bond as observed in the Ti dimer. This directionality is particularly significant at the Fermi level because of hybridisation involving dxy ,dxy and dyz types of states. However, in the presence of a carbon vacancy the directionality of the metal bond is not as clear with charge spilling over into the vacant lattice site. The directional nature of the Ti-Ti bond at the Fermi level remains fairly unchanged. |
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