Theoretical Sciences Unit (TSU): Recent submissions

  • Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfaces 
    Ghosh, Prasenjit; Pushpa, Raghani; de Gironcoli, Stefano; Narasimhan, Shobhana (American Physical Society, 2009-12)
    We have used density-functional theory to compute the activation energy for the dissociation of NO on two physical and two hypothetical systems: unstrained and strained Rh(100) surfaces and monolayers of Rh atoms on strained ...
  • Stress, strain, and charge transfer in Ag/Pt(111) : A test of continuum elasticity theory 
    Narasimhan, Shobhana (American Physical Society, 2004-01)
    We study the validity of continuum elasticity theory for the heteroepitaxial Ag/Pt(111) system, by performing ab initio calculations of the structure, stress, and elastic constants. Interlayer separations after the deposition ...
  • Multipolar polarizabilities and Rydberg states 
    Krishnagopal, S; Narasimhan, Shobhana; Patil, S H (American Institute of Physics, 1985-06-12)
    We have calculated multipolar polarizabilities for several atoms and ions, using some semiclassical relations and incorporating the correct asymptotic behavior in the electronic densities. We have also obtained simple ...
  • Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: A first-principles study 
    Kahaly, Mousumi Upadhyay; Ghosh, Prasenjit; Narasimhan, Shobhana; Waghmare, Umesh V (American Institute of Physics, 2008-01-28)
    We have studied the structural, elastic, and optical properties of selenium nanowires, as well as bulk selenium, by performing first-principles density functional theory calculations. The nanowires are structurally similar ...
  • Mixing and magnetic properties of surface alloys: The role of the substrate 
    Marathe, Madhura; Imam, Mighfar; Narasimhan, Shobhana (Elsevier Science BV, 2009-10-30)
    In this paper, we have performed ab initio density functional theory calculations to compare the miscibility and magnetic properties of two-dimensional binary surface alloys of the form MxN1-x (M = Fe or Co; N = Pt, Au, ...
  • Lifting of Ir{100} reconstruction by CO adsorption: An ab initio study 
    Ghosh, Prasenjit; Narasimhan, Shobhana; Jenkins, Stephen J; King, David A (American Institute of Physics, 2007-06-28)
    The adsorption of CO on unreconstructed and reconstructed Ir{100} has been studied, using a combination of density functional theory and thermodynamics, to determine the relative stability of the two phases as a function ...
  • Elastic-Stress Domains and the Herringbone Reconstruction on Au(111) 
    Narasimhan, Shobhana; Vanderbilt, David (American Physical Society, 1992-09-07)
    We suggest that the herringbone reconstruction of the Au(111) surface results from the spontaneous formation of "stress domains." The surface is described theoretically by a 2D Frenkel-Kontorova model. Upon including ...
  • Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As 
    Pushpa, Raghani; Narasimhan, Shobhana; Waghmare, Umesh (Ameriacn Institute of Physics, 2004-09-15)
    We investigate the stability of small clusters using density functional theory to compute the total energy, forces, and vibrational frequencies using linear response. We exhibit an efficient and computationally low-cost ...
  • Interplay between bonding and magnetism in the binding of NO to Rh clusters 
    Ghosh, Prasenjit; Pushpa, Raghani; de Gironcoli, Stefano; Narasimhan, Shobhana (American Institute of Physics, 2008-05-12)
    We have studied the binding of NO to small Rh clusters, containing one to five atoms, using density functional theory in both spin-polarized and non-spin-polarized forms. We find that NO bonds more strongly to Rh clusters ...
  • Electronic properties of Fe clusters on a Au(111) surface 
    Delga, Alexandre; Lagoute, Jerome; Repain, Vincent; Chacon, Cyril; Girard, Yann; Marathe, Madhura; Narasimhan, Shobhana; Rousset, Sylvie (American Physical Society, 2011-07-21)
    The electronic states of self-organized Fe nanoislands on a Au(111) surface have been investigated using low-temperature scanning tunneling microscopy and spectroscopy. We show that the local density of states is dominated ...
  • Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods 
    Odell, Anders; Delin, Anna; Johansson, Borje; Ulman, Kanchan; Narasimhan, Shobhana; Rungger, Ivan; Sanvito, Stefano (American Physical Society, 2011-10-03)
    The influence of the electrode's Fermi surface on the transport properties of a photoswitching molecule is investigated with state-of-the-art ab initio transport methods. We report results for the conducting properties of ...
  • Reconstruction of Pt(111) and domain patterns on close-packed metal surfaces 
    Pushpa, Raghani; Narasimhan, Shobhana (The American Physical Society, 2003-05-23)
    We have studied the reconstruction of Pt(111) theoretically using a two-dimensional Frenkel-Kontorova model for which all parameters have been obtained from ab initio calculations. We find that the unreconstructed surface ...
  • Lifting of Irˆ100‰ reconstruction by CO adsorption: An ab initio study 
    Ghosh, Prasenjit; Narasimhan, Shobhana; Jenkins, Stephen J; King, David A (American Institute of Physics, 2007-06-28)
    The adsorption of CO on unreconstructed and reconstructed Ir{100} has been studied, using a combination of density functional theory and thermodynamics, to determine the relative stability of the two phases as a function ...

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