Concerning the band structure of D(M(dmit)2)2 (D=TTF,Cs,NMe4); M=Ni,Pd) molecular conductors and superconductors: Role of the M(dmit)2 Homo and Lumo

Heme catabolism is an important physiological process that converts heme to biliverdin in the presence of heme oxygenase which has an essential role in destroying unwanted heme. Verdohemes, the green iron (II) complexes of the 5-oxaporphyrin macrocycle are produced by oxidative destruction of heme. The main goal of this study is clarification of the central metal effect on stabilization of metal 5-oxaporphyrin molecules. To investigate the role of central metal on geometric and electronic properties of five coordinated verdoheme analogues, the first row transitional metals, including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn, as the central metal of five-coordinated metal 5-oxaporphyrins were systematically calculated without any symmetry constraint by using the B3LYP as DFT method and the 6-31G basis set in gas and solvent phases. According to the results, the stabilization energy of metal 5-oxaporphyrins increases with atomic mass in the solvent phase more than in the gas phase. By reviewing the properties such as the computed frontier orbital energy, HOMO and LUMO gap energy [Formula: see text], hardness [Formula: see text], chemical potential [Formula: see text], softness (s) and electrophilicity [Formula: see text], the pharmaceutical use of this compound can be discussed.

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The role of vacancies in the band structure of Cd3As2

Solid State Communications ◽

10.1016/0038-1098(84)90158-3 ◽

1984 ◽

Vol 50 (7) ◽

pp. 681-684 ◽

Cited By ~ 6

Author(s):

B. Plenkiewicz ◽

P.R. Wallace ◽

P. Plenkiewicz

Keyword(s):

Band Structure

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Ballistic Electron Emission Microscopy onCoSi2/Si(111)Interfaces: Band Structure Induced Atomic-Scale Resolution and Role of Localized Surface States

Physical Review Letters ◽

10.1103/physrevlett.81.4963 ◽

1998 ◽

Vol 81 (22) ◽

pp. 4963-4966 ◽

Cited By ~ 15

Author(s):

K. Reuter ◽

F. J. Garcia-Vidal ◽

P. L. de Andres ◽

F. Flores ◽

K. Heinz

Keyword(s):

Band Structure ◽

Electron Emission ◽

Surface States ◽

Atomic Scale ◽

Ballistic Electron Emission Microscopy ◽

Ballistic Electron ◽

Emission Microscopy

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Chemical Bonding in Metallic Rutile-type Oxides TO2 (T = Ru, Rh, Pd, Pt)

Zeitschrift für Naturforschung B ◽

10.1515/znb-2007-0712 ◽

2007 ◽

Vol 62 (7) ◽

pp. 949-954 ◽

Cited By ~ 11

Author(s):

Gérard Demazeau ◽

Samir F. Matar ◽

Rainer Pöttgen

Keyword(s):

Band Structure ◽

Density Of States ◽

Chemical Bonding ◽

Density Functional ◽

Field Analysis ◽

Transition Elements ◽

Functional Theory ◽

Synthesis Routes ◽

Oxygen Bond

Abstract Synthesis routes to rutile-type oxides with 4d and 5d transition elements are summarized. Trends in electronic structure have been established through an analysis in the framework of density functional theory presenting the band structure, the density of states and the properties of chemical bonding. The metal-oxygen bond is found to play the major role in bonding of the system in the valence band. Throughout the series 4d → 5d (RuO2, RhO2, PdO2 and PtO2) the crystal field analysis of the band structure shows a lowering of eg towards t2g manifolds and a broadening of the overall density of states. In the vicinity of the Fermi level the role of the antibonding metal-oxygen character is investigated in the context of instability towards possible magnetic polarization, especially for RuO2.

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