Relativistic Effect

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Yu-bing Dong - One of the best experts on this subject based on the ideXlab platform.

Gaobin Liu - One of the best experts on this subject based on the ideXlab platform.

  • A comparative study between all-electron scalar Relativistic calculation and all-electron calculation on the adsorption of hydrogen molecule onto small gold clusters
    Journal of Chemical Sciences, 2013
    Co-Authors: Xiangjun Kuang, Xinqiang Wang, Gaobin Liu
    Abstract:

    A comparative study between all-electron Relativistic (AER) calculation and all-electron (AE) calculation on the H2 molecule adsorption onto small gold clusters has been performed. Compared with the corresponding AunH2 cluster obtained by AE method, the AunH2 cluster obtained by AER method has much shorter Au–H bond-length, much longer H–H distance, larger binding energy and adsorption energy, higher vertical ionization potentials (VIP), greater charge transfer, higher vibrational frequency of Au–H mode and lower vibrational frequency of H–H mode. The delocalization of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) for AunH2 cluster obtained by AER method is obvious. All these characteristics suggest that the scalar Relativistic Effect might strengthen the Au–H bond and weaken the H–H bond. It is believed that the scalar Relativistic Effect is favourable to the H2 molecule adsorption onto small gold cluster and the reactivity enhancement of H2 molecule. It may be one of the reasons why the dissociative adsorptions take place in some AunH2 clusters. With increasing size of AunH2 clusters, the influence of scalar Relativistic Effect becomes more significant. Some further studies focused on the influence of scalar Relativistic Effect on the adsorption behaviour of other small molecules onto gold clusters are necessary in the future.

  • The influence of scalar Relativistic Effect on the carbon monoxide adsorption onto small gold clusters
    Physica E: Low-dimensional Systems and Nanostructures, 2012
    Co-Authors: Xiangjun Kuang, Xinqiang Wang, Gaobin Liu
    Abstract:

    Abstract A comparative study between all-electron Relativistic (AER) calculation and all-electron (AE) calculation on the carbon monoxide adsorption onto small gold clusters has been performed. Our results reveal that the Au n CO cluster obtained by the AER method has shorter Au–C bond-length, longer C–O bond-length, larger binding energy and adsorption energy, higher VIP and VEA, greater charge transfers, higher vibrational frequency of the Au–C mode and lower vibrational frequency of the C–O mode. All these facts suggest that the scalar Relativistic Effect can strengthen the Au–C bond and weaken the C–O bond, appearing as shorter Au–C bond-length and longer C–O bond-length. It is believed that the scalar Relativistic Effect is favorable to the CO adsorption onto small gold clusters and the reactivity enhancement of CO molecule. Some further studies focused on the influence of scalar Relativistic Effect on the adsorption behavior of other small molecules onto gold clusters are necessary in the future.

Reenu Gill - One of the best experts on this subject based on the ideXlab platform.

  • Terahertz radiation generation in magnetized plasma under Relativistic Effect
    Physics of Plasmas, 2017
    Co-Authors: Hitendra K. Malik, Reenu Gill
    Abstract:

    We have carried out analytical calculations for the emission of Terahertz (THz) radiation in the magnetized and rippled density plasma by beating of two high intensity cosh-Gaussian laser beams, which are capable of creating a Relativistic Effect in electrons' motion. We find the expression for the THz field achieved during the Relativistic laser plasma interaction and study the Effect of density of ripples, laser beam width, and magnetic field on the THz field. The role of skewness parameters of the lasers is also discussed in detail for efficient THz radiation.

Dirk Trautmann - One of the best experts on this subject based on the ideXlab platform.

  • Projectile atomic number dependence of the Relativistic Effect on the K-shell ionization of high Z elements under heavy-ion impact
    Physical Review A, 2006
    Co-Authors: Y. P. Singh, Ajay Kumar, Umesh Kadhane, Lokesh C. Tribedi, Dirk Trautmann
    Abstract:

    Absolute $K$-shell ionization cross sections of Sb, Au, and Bi have been measured in collisions with highly charged C, O, and S ions having energies between 2 and $6.25\phantom{\rule{0.3em}{0ex}}\mathrm{MeV}∕u$. The data are presented along with the earlier results with F and Si ions as projectiles. The measured data have been compared with theoretical models based on the semiclassical approximation including Relativistic Effect and perturbed stationary state approximation including the corrections for energy loss, Coulomb deflection, and Relativistic Effects. The data were analyzed in term of Relativistic Effect on $K$-ionization: its dependence on the projectile atomic number, target atomic number and projectile energy. The present data set along with our recently measured similar data for F and Si ions show that the Relativistic Effect increases with projectile atomic number and decreases with projectile velocity. A comparison of the experimental data and Relativistic calculations, both normalized to nonRelativistic model, show the inadequacy of the theoretical models in describing the Relativistic correction on $K$-shell ionization. For example, the theoretical predictions agree with experimental findings for O ions on Bi while the same theoretical predictions deviate from the experimental results by about a factor of 2 for Si and S on Bi, the theory being higher.

Xiangjun Kuang - One of the best experts on this subject based on the ideXlab platform.

  • A comparative study between all-electron scalar Relativistic calculation and all-electron calculation on the adsorption of hydrogen molecule onto small gold clusters
    Journal of Chemical Sciences, 2013
    Co-Authors: Xiangjun Kuang, Xinqiang Wang, Gaobin Liu
    Abstract:

    A comparative study between all-electron Relativistic (AER) calculation and all-electron (AE) calculation on the H2 molecule adsorption onto small gold clusters has been performed. Compared with the corresponding AunH2 cluster obtained by AE method, the AunH2 cluster obtained by AER method has much shorter Au–H bond-length, much longer H–H distance, larger binding energy and adsorption energy, higher vertical ionization potentials (VIP), greater charge transfer, higher vibrational frequency of Au–H mode and lower vibrational frequency of H–H mode. The delocalization of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) for AunH2 cluster obtained by AER method is obvious. All these characteristics suggest that the scalar Relativistic Effect might strengthen the Au–H bond and weaken the H–H bond. It is believed that the scalar Relativistic Effect is favourable to the H2 molecule adsorption onto small gold cluster and the reactivity enhancement of H2 molecule. It may be one of the reasons why the dissociative adsorptions take place in some AunH2 clusters. With increasing size of AunH2 clusters, the influence of scalar Relativistic Effect becomes more significant. Some further studies focused on the influence of scalar Relativistic Effect on the adsorption behaviour of other small molecules onto gold clusters are necessary in the future.

  • The influence of scalar Relativistic Effect on the carbon monoxide adsorption onto small gold clusters
    Physica E: Low-dimensional Systems and Nanostructures, 2012
    Co-Authors: Xiangjun Kuang, Xinqiang Wang, Gaobin Liu
    Abstract:

    Abstract A comparative study between all-electron Relativistic (AER) calculation and all-electron (AE) calculation on the carbon monoxide adsorption onto small gold clusters has been performed. Our results reveal that the Au n CO cluster obtained by the AER method has shorter Au–C bond-length, longer C–O bond-length, larger binding energy and adsorption energy, higher VIP and VEA, greater charge transfers, higher vibrational frequency of the Au–C mode and lower vibrational frequency of the C–O mode. All these facts suggest that the scalar Relativistic Effect can strengthen the Au–C bond and weaken the C–O bond, appearing as shorter Au–C bond-length and longer C–O bond-length. It is believed that the scalar Relativistic Effect is favorable to the CO adsorption onto small gold clusters and the reactivity enhancement of CO molecule. Some further studies focused on the influence of scalar Relativistic Effect on the adsorption behavior of other small molecules onto gold clusters are necessary in the future.