Niobium electronic structure

Table 8 gives the data on the electron structure of valence shells of atoms of the corresponding transition metals [86]. Taking into account the fact that the total number of electrons provided by three allyl (crotyl) ligands to the molecular orbitals of the complex is nine, it may be concluded that the complexes of Cr (chromium), Nb (niobium) and Ti (titanium) should be paramagnetic and those of Rh (rhodium) should be diamagnetic. In this case the total... 

Self-consistent calculation using the pseudopotential method enables one to determine the electronic structure of a transition metal. The data on the band structure, the density of states, and the charge distribution were obtained for bulk niobium [54]. The results were compared with an experiment that was carried out by the photoemission technique. 

Tunnelling up, on the other hand, there is the objection that chemistry as a subject is overall too complex for reductionism where quantum chemistry cannot predict accurately real world phenomena—take, for example, the chemical similarity of vanadium and niobium which have different electronic structures [27, 29]. The same argument can be made against simulations that rely on interatomic potentials rather than electronic structure calculations in either case the simulation will be too abstracted, too reduced from reality, to be useful. 

DL Novikov, AL Ivanovsky, VA Gubanov. The influence of carbon vacancies and local atomic displacements on the electronic structure of niobium carbides. Phys Status Sohdi (b) 139 257,1987. L Skala, P Capkova. Nitrogen vacancy and chemical bonding in substoichiometric vanadium nitride. J Phys Condens Matter 2 8293, 1990. 

P Marksteiner, P Weinberger, A Neckel, R Zeller, PH Dederichs. Electronic structure of substoichio-metiic carbides and nitrides of zirconium and niobium. Phys Rev B 33 6709, 1986. 

AL Ivanovsky, VA Gubanov, EZ Kurmaev. Study of the electronic structure of hexagonal vanadium and niobium carbides and nitrides by cluster MO LCAO method. Zh Neorg Khim (USSR) 30 2969, 1985. 

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