Abstract
The chemical bonding in transition metal carbides and nitrides is compared and contrastedviasimplified interaction scheme. Different properties ofddbonding states are exemplified by VC and VN. Different patterns of the metal-to-metal bonding in these two compounds are investigated in terms of overlap populations. A modeling of (i) energy matching and (ii) orbital dimensions is performed to find out electronic reasons for dissimilarities in metal-to-metal bonding. The energy difference between interacting atomic levels is demonstrated as the reason for shift of thepdvsddcompetition. In the nitride, the large value of ΔEpd(2.4 eV) gives rise to the decreasedpdbonding and increased net metal-to-metal bonding. The carbide having a small ΔEpd(0.4 eV) displays the strengthenedpdbonding, whereas netddbonding practically vanishes. The larger overlap of atomic orbitals in the carbide results in the pronounced broadening of thepband toward higher binding energies. It does not influence, however, the net metal-to-metal bonding.
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