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The band structure of one-dimensional (tetrazaporphyrinato)cobalt(II). A semi-empirical self-consistent field crystal orbital analysis
Institution:1. Faculty of Medicine and Health Sciences, University of Ghent (Belgium), Department of Speech, Language and Hearing Sciences, University Hospital Ghent, policlinic 1 floor 2, De Pintelaan 185, 9000 Ghent, Belgium;2. Faculty of Humanities, University of Pretoria (South Africa), Department of Speech-Language Pathology and Audiology, Aula Theatre,University Road, Pretoria, 0001, South Africa;3. Faculty of Medicine, Imperial College London, Department of Surgery & Cancer, Musculoskeletal Sciences and Technology, Imperial College London, Charing Cross Campus,7L21 Lab Block, London SW7 2AZ, UK;4. Faculty of Medicine and Health Sciences, University of Ghent (Belgium), De Pintelaan 185, 9000 Ghent, Belgium;5. Antwerp University Research center for Equilibrium and Aerospace (AUREA), Department of Otorhinolaryngology, University Hospital Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium;6. Department of Biomedical Physics, University of Antwerp (Belgium), Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium;7. Clinical audiology department, University Hospital Ghent, De Pintelaan 185, 9000 Ghent, Belgium;1. Instituto Tecnológico de Aeronáutica, Praça Mal. Eduardo Gomes, 50, São José dos Campos 12228-900, Brazil;2. Instituto de Estudos Avançados, Trevo Cel. Av. José A. A. Amarante, São José dos Campos 12228-001, Brazil;3. Instituto Nacional de Pesquisas Espaciais, Av. dos Astronautas, 1758, São José dos Campos 12227-010, Brazil;4. Departamento de Engenharia de Materiais e Cerâmica/CICECO-Aveiro Institute of Materials, Campus Universitário de Santiago, Universidade de Aveiro, Aveiro 3810-193, Portugal
Abstract:The band structure of (tetraporphyrinato)cobalt(II) (2) has been investigated by means of a semi-empirical INDO (intermediate neglect of differential overlap) crystal orbital approach. The simplest stoichiometric unit of the title compound contains an uneven number of electrons. We have considered metallic and insulating (Mott) electronic distributions in the “half-filled” band. The Hartree-Fock energies for two spatial symmetries have been determined: (i) singly occupied Co 3dz2 band (a1g) and (ii) singly occupied ligand-centered (a1u) linear combination. The mean-field energies of insulating “Mott” states have been calculated by means of a grand canonical (GC) averaging procedure. The electronic ground state is of spatial A1g symmetry (“half-filled” Co 3dz2 dispersion) and corresponds to an insulating band occupation. The calculated width of the a1g dispersion amounts to 0.13 eV. It is argued that the band structure results of 2 are in qualitative agreement with available experimental results derived for (phthalocyaninato(cobalt(II).
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