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  • 1
    Electronic Resource
    Electronic Resource
    Geometric and electronic structures of metal-substituted fullerenes C59M (M=Fe, Co, Ni, and Rh) (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 8481-8485 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Geometric and electronic structures of metal-substituted fullerenes C59M (M=Fe, Co, Ni, and Rh) have been studied using the local spin density formalism. The clusters are found to be stable in the cage structure, while the deformation of the fullerene network due to the substituted metal atom is larger than that due to the substituted boron or nitrogen atom. The electronic structure of C59M varies with the M, and can be described in terms of defect levels in the host fullerene. Deep defect states due to the metal atom appear in the carbon-derived energy gap, and high chemical reactivity is predicted for the clusters. The magnetic moment of the M atom in C59M is found to be almost completely quenched due to the strong hybridization between the orbitals of the M atom and of their neighboring carbons. The vertical ionization potentials and electron affinities are predicted for all the clusters. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480188
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  • 2
    Electronic Resource
    Electronic Resource
    Relationship between the geometries, electronic structures, and dopant atom of C35B and C35N (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 9375-9379 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The geometrical and electronic structures of substitutionally doped fullerenes C35B and C35N have been studied using the density-functional theory with the local spin density approximation and generalized gradient approximation methods. It is found that the dopant atom has a tendency to substitute the site where the substituted carbon atom has a significant contribution for the frontier orbitals of C36 and that the ground state of C35B is the D2d structure whereas C35N prefers the D6h structure. The reactivities towards a nucleophile or electrophile attack are discussed and the binding energies, vertical ionization potentials, electron affinities and chemical hardnesses are predicted for all the clusters. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1357443
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  • 3
    Electronic Resource
    Electronic Resource
    Surface science Topology of two-dimensional C 60 domains (2001)
    [s.l.] : Nature Publishing Group
    Nature 409 (2001), S. 304-305 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] Two-dimensional systems possess a unique topological ordering that is not found in either three- or one-dimensional systems. Using high-resolution scanning tunnelling microscopy, we show here that a 60-carbon-atom (C 60) array on a self-assembled monolayer of an alkylthiol forms ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/35053163
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  • 4
    Electronic Resource
    Electronic Resource
    Electronic structure and spectrum of Cr3+ in LiCaAlF6 (1991)
    Springer
    The European physical journal 84 (1991), S. 255-261 
    Details
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The electronic structure and spectrum of Cr3+ in LiCaAlF6 are investigated by using the discrete variatitional-local density functional (DV-LDF) method with embedded cluster model. The clusters (CrF6)3− withC 3,D 3d andO h point group symmetries embedded in the crystal are treated. The one-electron energy levels, densities of states, orbital populations, spin polarization splittings and energies of some terms are calculated. The results show that the relaxation of F− ions around the Cr3+ impurity is inevitable, and that theD 3d andO h (CrF6)3− clusters, with an extended bond-lengthR(Cr−F) chosen to be equal to 1.88 Å can represent this relaxation in a much better way. All the ligand-field transition energies, which are obtained from the transition-state energy and the Griffith parameters, as yielded by a restricted one-electron DV-LDF calculation, compare well with the experimental ones.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01313546
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  • 5
    Electronic Resource
    Electronic Resource
    DFT investigation of the geometrical and electronic structures of (X = B, N and Si) clusters (2000)
    Springer
    The European physical journal 11 (2000), S. 123-126 
    Details
    ISSN: 1434-6079
    Keywords: PACS. 71.20.Tx Fullerenes and related materials; intercalation compounds - 36.40.Cg Electronic and magnetic properties of clusters - 71.15.Mb Density functional theory, local density approximation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract: Geometrical and electronic structures of C35X fullerenes with , N and Si as substitutional dopants have been studied. Three non-equivalent sites in the D6h structure of C36 have been considered for the substitution. We have found that the dopant has a strong tendency to substitute at sites where the carbon atom contributes significantly to the frontier orbitals of C36 and has the weakest interaction with its nearest-neighbor atoms. The relative stability of C35Si and C35B (C35N) has been investigated and high chemical reactivity of C35Si has been predicted.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/PL00011153
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