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Christine M. Aikens - One of the best experts on this subject based on the ideXlab platform.

  • Origin of Discrete Optical Absorption Spectra of M25(SH)18− Nanoparticles (M = Au, Ag)
    The Journal of Physical Chemistry C, 2008
    Co-Authors: Christine M. Aikens
    Abstract:

    Time-dependent density functional theory calculations at the SAOP/TZP level of theory are employed to study the Optical Absorption Spectra of pure metal nanoparticles (Au25(SH)18− and Ag25(SH)18−) and mixed metal “core-shell” systems (Au13Ag12(SH)18− and Ag13Au12(SH)18−). All four systems exhibit discrete Absorption Spectra. The splitting between the LUMO and LUMO+1 and between the HOMO and HOMO−1 varies markedly with the metal used in the core and in the oligomeric thiolate ligands. The Optical Absorption Spectra are not separable into core and ligand contributions; geometric and electronic interactions between the two fragments are responsible for complex Absorption Spectra.

  • origin of discrete Optical Absorption Spectra of m25 sh 18 nanoparticles m au ag
    Journal of Physical Chemistry C, 2008
    Co-Authors: Christine M. Aikens
    Abstract:

    Time-dependent density functional theory calculations at the SAOP/TZP level of theory are employed to study the Optical Absorption Spectra of pure metal nanoparticles (Au25(SH)18− and Ag25(SH)18−) and mixed metal “core-shell” systems (Au13Ag12(SH)18− and Ag13Au12(SH)18−). All four systems exhibit discrete Absorption Spectra. The splitting between the LUMO and LUMO+1 and between the HOMO and HOMO−1 varies markedly with the metal used in the core and in the oligomeric thiolate ligands. The Optical Absorption Spectra are not separable into core and ligand contributions; geometric and electronic interactions between the two fragments are responsible for complex Absorption Spectra.

Yongqin Wei - One of the best experts on this subject based on the ideXlab platform.

  • Modulating the electronic structures and Optical Absorption Spectra of BeO nanotubes by uniaxial strain
    Applied Physics Letters, 2010
    Co-Authors: Yongqin Wei
    Abstract:

    The electronic structures, Optical Absorption Spectra, and the modulation of uniaxial strain along tube axis to electronic structures and Optical Absorption Spectra of BeO nanotubes have been studied using the density functional theory. The results show that the Absorption spectrum of BeO nanotubes is anisotropic with respect to light polarization and is closely related to the chirality and diameter of tube. The uniaxial strain can effectively modulate the electronic structures and Absorption Spectra of BeO nanotubes, indicating the armchair BeO nanotubes can be used as the anisotropic device and sensor of photoelectron.

  • hyper polarizabilities and Optical Absorption Spectra of msi12 clusters m sc zn a theoretical study
    Chemical Physics Letters, 2010
    Co-Authors: Yongqin Wei
    Abstract:

    Abstract The dipole polarizabilities, second-order hyperpolarizabilities, and Optical Absorption Spectra of MSi 12 clusters (M = Sc–Zn) have been studied by using the (time-dependent) density functional theory. The results demonstrate that the correlation functional exerts more remarkable influence on the dipole polarizability and second-order hyperpolarizability calculations than the exchange term. Referring to MP2 results, B3LYP provides poorer dipole polarizabilities but more reliable second-order hyperpolarizabilities than B3PW91 and mPW1PW91 functionals. Additionally, the tunable (hyper)polarizabilities and Optical Absorption Spectra have been evidently observed, which are attributed to the strong hybridization between 3d orbitals of M and 3s, 3p states of Si.

  • (Hyper)polarizabilities and Optical Absorption Spectra of MSi12 clusters (M = Sc–Zn): A theoretical study
    Chemical Physics Letters, 2010
    Co-Authors: Yongqin Wei
    Abstract:

    Abstract The dipole polarizabilities, second-order hyperpolarizabilities, and Optical Absorption Spectra of MSi 12 clusters (M = Sc–Zn) have been studied by using the (time-dependent) density functional theory. The results demonstrate that the correlation functional exerts more remarkable influence on the dipole polarizability and second-order hyperpolarizability calculations than the exchange term. Referring to MP2 results, B3LYP provides poorer dipole polarizabilities but more reliable second-order hyperpolarizabilities than B3PW91 and mPW1PW91 functionals. Additionally, the tunable (hyper)polarizabilities and Optical Absorption Spectra have been evidently observed, which are attributed to the strong hybridization between 3d orbitals of M and 3s, 3p states of Si.

G.l. Narendra - One of the best experts on this subject based on the ideXlab platform.

  • Electron paramagnetic resonance and Optical Absorption Spectra of Fe(III) ions in lead acetate glasses
    Optical Materials, 1997
    Co-Authors: Ayaluru Murali, G.l. Narendra, J. Lakshmana Rao, T. Harinathudu
    Abstract:

    Abstract Electron paramagnetic resonance (EPR) and Optical Absorption Spectra of Fe(III) ions doped in lead acetate glasses have been studied. EPR Spectra exhibit a single Absorption line corresponding to g = 2.0. The linewidths of the EPR Absorption lines are studied as a function of temperature and it is found that the linewidth decreases with increase in temperature. The Optical Absorption Spectra of the glasses are measured at room temperature. The Spectra exhibit five bands characteristic of Fe(III) ions in octahedral symmetry. The crystal field parameter Dq and the Racah interelectronic repulsion parameters B and C have been evaluated.

  • Electron spin resonance and Optical Absorption Spectra of Cu2+ ions in Na2SO4-ZnSO4 glasses
    Journal of Materials Science, 1991
    Co-Authors: G.l. Narendra, J. Lakshmana Rao, Bojja Sreedhar, Shashank Vummidi Lakshman
    Abstract:

    Electron spin resonance (ESR) and Optical Absorption Spectra of Cu2+ ions in Na2SO4-ZnSO4 glasses have been studied. The ESR Spectra of Cu2+ ion-doped glasses exhibited a pronounced peak atg=2.07 and a shallow quadruplet atg=2.35, the latter arising from the hyperfine splitting of g∥. ESR Spectra of Cu2+ ion-doped glasses were also studied by varying the concentration of Cu2+ions, temperature and composition of the glasses. The Optical Absorption Spectra exhibited a broad Absorption band in the near infrared region, which is attributed to2B1g→2B2g transition. By correlating the ESR and Optical Absorption data, the bonding orbital coefficients α2 and β 1 2 for Cu2+ ions have been evaluated.

  • ESR and Optical Absorption Spectra of VO2+ ions in Na2SO4ZnSO4 glasses
    Solid State Communications, 1991
    Co-Authors: G.l. Narendra, J. Lakshmana Rao, Shashank Vummidi Lakshman
    Abstract:

    Abstract Electron spin resonance Spectra of Na 2 SO 4 ZnSO 4 glasses doped with VO 2+ ions are reported at 300 K for different composition of the glasses. The spin-Hamiltonian parameters are determined from the ESR spectrum. The Optical Absorption Spectra has also been studied. By correlating the ESR and Optical Spectral data, the molecular orbital coefficients have been evaluated. ESR and Optical Absorption studies reveal the VO 2+ ions go substitutionally to zinc ion sites.

Shashank Vummidi Lakshman - One of the best experts on this subject based on the ideXlab platform.

  • Electron spin resonance and Optical Absorption Spectra of Cu2+ ions in Na2SO4-ZnSO4 glasses
    Journal of Materials Science, 1991
    Co-Authors: G.l. Narendra, J. Lakshmana Rao, Bojja Sreedhar, Shashank Vummidi Lakshman
    Abstract:

    Electron spin resonance (ESR) and Optical Absorption Spectra of Cu2+ ions in Na2SO4-ZnSO4 glasses have been studied. The ESR Spectra of Cu2+ ion-doped glasses exhibited a pronounced peak atg=2.07 and a shallow quadruplet atg=2.35, the latter arising from the hyperfine splitting of g∥. ESR Spectra of Cu2+ ion-doped glasses were also studied by varying the concentration of Cu2+ions, temperature and composition of the glasses. The Optical Absorption Spectra exhibited a broad Absorption band in the near infrared region, which is attributed to2B1g→2B2g transition. By correlating the ESR and Optical Absorption data, the bonding orbital coefficients α2 and β 1 2 for Cu2+ ions have been evaluated.

  • ESR and Optical Absorption Spectra of VO2+ ions in Na2SO4ZnSO4 glasses
    Solid State Communications, 1991
    Co-Authors: G.l. Narendra, J. Lakshmana Rao, Shashank Vummidi Lakshman
    Abstract:

    Abstract Electron spin resonance Spectra of Na 2 SO 4 ZnSO 4 glasses doped with VO 2+ ions are reported at 300 K for different composition of the glasses. The spin-Hamiltonian parameters are determined from the ESR spectrum. The Optical Absorption Spectra has also been studied. By correlating the ESR and Optical Spectral data, the molecular orbital coefficients have been evaluated. ESR and Optical Absorption studies reveal the VO 2+ ions go substitutionally to zinc ion sites.

J. Lakshmana Rao - One of the best experts on this subject based on the ideXlab platform.

  • Electron paramagnetic resonance and Optical Absorption Spectra of Fe(III) ions in lead acetate glasses
    Optical Materials, 1997
    Co-Authors: Ayaluru Murali, G.l. Narendra, J. Lakshmana Rao, T. Harinathudu
    Abstract:

    Abstract Electron paramagnetic resonance (EPR) and Optical Absorption Spectra of Fe(III) ions doped in lead acetate glasses have been studied. EPR Spectra exhibit a single Absorption line corresponding to g = 2.0. The linewidths of the EPR Absorption lines are studied as a function of temperature and it is found that the linewidth decreases with increase in temperature. The Optical Absorption Spectra of the glasses are measured at room temperature. The Spectra exhibit five bands characteristic of Fe(III) ions in octahedral symmetry. The crystal field parameter Dq and the Racah interelectronic repulsion parameters B and C have been evaluated.

  • Electron spin resonance and Optical Absorption Spectra of Cu2+ ions in Na2SO4-ZnSO4 glasses
    Journal of Materials Science, 1991
    Co-Authors: G.l. Narendra, J. Lakshmana Rao, Bojja Sreedhar, Shashank Vummidi Lakshman
    Abstract:

    Electron spin resonance (ESR) and Optical Absorption Spectra of Cu2+ ions in Na2SO4-ZnSO4 glasses have been studied. The ESR Spectra of Cu2+ ion-doped glasses exhibited a pronounced peak atg=2.07 and a shallow quadruplet atg=2.35, the latter arising from the hyperfine splitting of g∥. ESR Spectra of Cu2+ ion-doped glasses were also studied by varying the concentration of Cu2+ions, temperature and composition of the glasses. The Optical Absorption Spectra exhibited a broad Absorption band in the near infrared region, which is attributed to2B1g→2B2g transition. By correlating the ESR and Optical Absorption data, the bonding orbital coefficients α2 and β 1 2 for Cu2+ ions have been evaluated.

  • ESR and Optical Absorption Spectra of VO2+ ions in Na2SO4ZnSO4 glasses
    Solid State Communications, 1991
    Co-Authors: G.l. Narendra, J. Lakshmana Rao, Shashank Vummidi Lakshman
    Abstract:

    Abstract Electron spin resonance Spectra of Na 2 SO 4 ZnSO 4 glasses doped with VO 2+ ions are reported at 300 K for different composition of the glasses. The spin-Hamiltonian parameters are determined from the ESR spectrum. The Optical Absorption Spectra has also been studied. By correlating the ESR and Optical Spectral data, the molecular orbital coefficients have been evaluated. ESR and Optical Absorption studies reveal the VO 2+ ions go substitutionally to zinc ion sites.