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  • 1
    Electronic Resource
    Electronic Resource
    Electronic band structures and electronic properties of some substituted linear polyenes (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 257-283 
    Details
    ISSN: 1432-2234
    Keywords: Linear polyenes ; Band structure ; Transport properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A series of linear polyenes having the side groups, Cl, Me, CN, Ph, and —PhOMe, has been studied by a self-consistent LCAO tight-binding method. It is found that, with normal bond lengths, several of these materials are predicted to be electronic conductors in the solid state. This property is lost, however, when the lattice vector is increased. Of particular interest are the phenyl- and phenoxy-substituted compounds where the rings form conducting paths by transannular overlap. Energy transfer and the effects of disorder and segmental rotation of the backbone are also considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553577
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Electronic band structures and electronic properties of some substituted linear polyenes (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 257-283 
    Details
    ISSN: 1432-2234
    Keywords: Linear polyenes ; Band structure ; Transport properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A series of linear polyenes having the side groups, Cl, Me, CN, Ph, and —PhOMe, has been studied by a self-consistent LCAO tight-binding method. It is found that, with normal bond lengths, several of these materials are predicted to be electronic conductors in the solid state. This property is lost, however, when the lattice vector is increased. Of particular interest are the phenyl- and phenoxy-substituted compounds where the rings form conducting paths by transannular overlap. Energy transfer and the effects of disorder and segmental rotation of the backbone are also considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02426903
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    The band structure and magnetic properties of some transition-metal phosphides. II. V, Cr, and Mn monophosphides (1981)
    Springer
    Theoretical chemistry accounts 59 (1981), S. 569-583 
    Details
    ISSN: 1432-2234
    Keywords: Band structure ; Binary phosphides ; Magnetic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The band structures and density of states for VP, CrP, and MnP are calculated by an LCAO-TB method. The results allow interpretation of the metallic nature of the materials, the trend in magnetic properties observed, and the bonding in such binary phosphides.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552850
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    The electronic structures and bonding of some transition-metal monoborides (1983)
    Springer
    Theoretical chemistry accounts 64 (1983), S. 41-55 
    Details
    ISSN: 1432-2234
    Keywords: Transition metal monoborides ; Band structure ; Density of states ; Cluster model ; Bonding and diffusion of electrons
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The band structures and densities of states for the isostructural monoborides of Ti, Mn, Fe, and Co have been calculated by a LCAO-TB method. These results are related to the physical and spectroscopic properties of the materials. A satisfactory account of the ESCA spectra and a qualitative correlation with the electrical and magnetic properties is afforded by the calculations. A second series of calculations by the periodic cluster method is also carried out in order to reveal more details of the bonding and the effects of diffusion of electrons into the unoccupied levels above the Fermi edge.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554152
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    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    The electronic structure ofα-B12, B12P2 and B12AS2 (1984)
    Springer
    Theoretical chemistry accounts 64 (1984), S. 501-514 
    Details
    ISSN: 1432-2234
    Keywords: Rhombohedral boron compounds ; Band structure ; Density of states ; Cluster model
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electronic band structures of the rhombohedral-based boron compounds α-B12, B12P2 and B12 As2 have been investigated along all symmetry directions. The calculations show that the band gap, in all cases, is of the order of 2 eV, which correlates with the known color of α-rhombohedral boron. The materials should be intrinsic semi-conductors, as has recently been shown experimentally. The states around the band gap in α-B12 are dominated by the boron 2p atomic states. The bonding in the icosahedra, as illuminated by cluster calculations, is shown to be rather similar to that in the isolated B12 icosahedron. Of the intericosahedron interactions, those between B(2) and B(2) atoms are the strongest and have a bond index just above unity. In B12P2 the orbitals of the P2 moiety make a significant contribution to the valence band edge states and the conduction band edge states also incorporate considerable (55%) phosphorus 3d orbital character. In B12As2 the arsenic 4d orbitals do not have as much effect in that crystal as do the 3d orbitals in B12P2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554234
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    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    The electronic structure ofα-B12, B12P2 and B12AS2 (1984)
    Springer
    Theoretical chemistry accounts 64 (1984), S. 501-514 
    Details
    ISSN: 1432-2234
    Keywords: Rhombohedral boron compounds ; Band structure ; Density of states ; Cluster model
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electronic band structures of the rhombohedral-based boron compounds α-B12, B12P2 and B12 As2 have been investigated along all symmetry directions. The calculations show that the band gap, in all cases, is of the order of 2 eV, which correlates with the known color of α-rhombohedral boron. The materials should be intrinsic semi-conductors, as has recently been shown experimentally. The states around the band gap in α-B12 are dominated by the boron 2p atomic states. The bonding in the icosahedra, as illuminated by cluster calculations, is shown to be rather similar to that in the isolated B12 icosahedron. Of the intericosahedron interactions, those between B(2) and B(2) atoms are the strongest and have a bond index just above unity. In B12P2 the orbitals of the P2 moiety make a significant contribution to the valence band edge states and the conduction band edge states also incorporate considerable (55%) phosphorus 3d orbital character. In B12As2 the arsenic 4d orbitals do not have as much effect in that crystal as do the 3d orbitals in B12P2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02399241
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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