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Browsing Shobhana Narasimhan by Subject "Adsorption"

Browsing Shobhana Narasimhan by Subject "Adsorption"

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  • Bromine as a Preferred Etchant for Si Surfaces in the Supersaturation Regime: Insights from Calculations of Atomic Scale Reaction Pathways 
    Biswas, Sananda; Narasimhan, Shobhana (American Chemical Society, 2016)
    Etching of semiconductors by halogens is of vital importance in device manufacture. A greater understanding of the relevant processes at the atomistic level can help determine optimal conditions for etching to be carried ...
  • Change of cobalt magnetic anisotropy and spin polarization with alkanethiolates self-assembled monolayers 
    Campiglio, Paolo; Breitwieser, Romain; Repain, Vincent; Guitteny, Solene; Chacon, Cyril; Bellec, Amandine; Lagoute, Jerome; Girard, Yann; Rousset, Sylvie; Sassella, Adele; Imam, Mighfar; Narasimhan, Shobhana (IOP Publishing Ltd, 2015)
    We demonstrate that the deposition of a self-assembled monolayer of alkanethiolates on a 1 nm thick cobalt ultrathin film grown on Au(111) induces a spin reorientation transition from in-plane to out-of-plane magnetization. ...
  • Double stripe reconstruction of the Pt(111) surface 
    Pushpa, Raghani; Narasimhan, Shobhana (Indian Academy of Sciences, 2003-01)
    We have studied the reconstruction of the Pt(111) surface theoretically, using a 2D generalization of the Frenkel-Kontorova model. The parameters in the model are obtained by performing ab initio density functional theory ...
  • Double stripe reconstruction of the Pt(111) surface 
    Pushpa, Raghani; Narasimhan, Shobhana (Indian Academy Of Sciences, 2003-01)
    We have studied the reconstruction of the Pt(111) surface theoretically, using a 2D generalization of the Frenkel-Kontorova model. The parameters in the model are obtained by performing ab initio density functional theory ...
  • Graphene oxide as an optimal candidate material for methane storage 
    Chouhan, Rajiv K.; Ulman, Kanchan; Narasimhan, Shobhana (American Institute of Physics, 2015)
    Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that ...
  • 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 ...
  • 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 ...
  • Stars and stripes. Nanoscale misfit dislocation patterns on surfaces 
    Pushpa, Raghani; Narasimhan, Shobhana (International Union of Pure and Applied Chemistry, 2002-09)
    Close-packed metal surfaces and heteroepitaxial systems frequently display a structure consisting of regularly spaced misfit dislocations, with a network of domain walls separating face-centered cubic (fcc) and hexagonal ...
  • 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 ...

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