Zirconium electronic structure

Hu Yuehua, Dai Jingping, Zhang Qin, 2004. Electrochemical flotation of diethyldithiocarbamate-pyrrhotite system. J. Cent. South Univ. Technol., 11(3) 270 - 274 Janetski, N. D., Woodbum, S. I., Woods, R., 1977. An electrochemical investigation of pyrite flotation and depression. Inter. J. Miner. Process, 4 227 - 239 Jellinek, F., Poliak, R. A., Shafer, M. W., 1974. X-Ray photoelectron spectra and electronic structure of zirconium trisulphide and triselenide. Materials Research Bulletin, 9(6) 845-856... 

The alkylzirconium(m) octaethylporphyrin complex, (OEP)ZrCH2SiMe3 1, was prepared from the dialkylzirconium(rv) complex by reduction with H2 (1 atm) in toluene at 20 °C (Scheme 1). This reaction therefore appears to be a rather rare example of the chemical reduction of Zr(rv) to Zr(m) by H2. The structure of 1 was elucidated by single crystal X-ray diffraction and has a Zr-C bond length of 2.216(8) A. Although this complex formally contains zirconium in oxidation state hi, careful consideration of the structural and spectroscopic data led the authors to conclude that this was an overly simplistic view. At 77 K, an EPR signal typical of a metal-centered radical was observed, while no signal was detected at 293 K. The UV/Vis spectrum of 1 contains bands typical of a porphyrin anion. The electronic structure of 1 is therefore better described as a combination of two resonance forms a Zr(m) metal-based radical, and a zwitterionic form with a positively charged Zr(iv) center and a porphyrin radical anion. 

The electronic structures of the two complexes depicted in Fig. 7.31 present us with somewhat of a challenge in explaining their respective phosphorus resonances. The chloro-complex on the left clearly has a different electronic contribution from the phosphinidene hgand toward zirconium than the phosphane adduct on the right. A simple electron count on the respechve zirconium atoms suggests that in the chloro-complex, the phosphinidene may act as a three electron donor, whereas in... 

Hafnium is a member of Group IV of the Periodic Table, alongside titanium and zirconium. The chemistry of hafnium and zirconium is characterized by their remarkable resemblance, which is due to their almost identical atomic sizes and their analogous electronic structures. 

A. C. Switendick, Electronic Structure and Charge Density of Zirconium Diboride, in Boron-rich Solids , eds. D. Emin,... 

Sztaray B, Rosta E, Bocskey Z, Szepes L (1999) Geometry and electronic structure of bis(tetrahydridoborato) bis(cyclopentadienyl)zirconium(lV). J Organomet Chem 582(2) 267-272.doi 10.1016/S0022-328X(99)00062-5... 

As discussed in Section 3.2, there is an overlap between the 4d band and the 5s band because the electron structure of zirconium is 4d 5s. Therefore, the conductivity of zirconium is provided by the s electron of the 5 s band and the hole of the 4d band. The s electron can be scattered to either the s band or the d band. For alkaline metals, the s electron can only be scattered to the s band. Thus, the resistance of transition metals is higher than that of alkaline metals. Similarly to semi-conducting materials, zirconium has a considerable band gap, which is about 1.64 eV. Therefore, the effective electron mass should be taken into account. The effective electron mass is about 0.1-0.01 of the free electron mass. ... 

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. 

L Porte. Electronic structure of non-stoichiometric zirconium nitrides ZrN. Solid State Commun 50 303, 1984. 

P Prieto, L Galan, JM Sanz. Electronic structure of insulating zirconium nitride. Phys Rev B 47 1613, 1993. 

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