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- 1. Phys. Rev. B 75, 193409 (2007) , “Magnetic properties of vacancies in a graphitic boron nitride sheet by first-principles pseudopotential calculations”, M. S. Si and D. S. XueWe use ab initio methods to calculate the magnetic properties of vacancies in a graphitic boron nitride sheet (g-BN). By applying a full spin-polarized description to the system, we demonstrate that the nitrogen vacancy (VN) or the boron vacancy (VB)... (Read more)
- 2. Phys. Rev. B 75, 075420 (2007) , “Ab initio study of hydrogen interaction with pure and nitrogen-doped carbon nanotubes”, Zhiyong Zhang and Kyeongjae ChoDetailed studies of mechanisms for hydrogen dissociative adsorption and diffusion on pure and nitrogen-doped (8, 0) carbon nanotubes are carried out using the first-principles density functional theory method. (1) For pure carbon nanotubes, we have identified the energetically most favorable... (Read more)
- 3. Phys. Rev. B 74, 165404 (2006) , “Density functional study of gold atoms and clusters on a graphite (0001) surface with defects”, Jaakko Akola and Hannu HäkkinenAdsorption of gold atoms and clusters (N=6) on a graphite (0001) surface with defects has been studied using density functional theory. In addition to perfect graphite (0001), three types of surface defects have been considered: a surface vacancy (hole), a pyridinelike defect comprising three... (Read more)
- 4. J. Chem. Phys. 60, 2148-2151 (1974) , “Formation of O– in ZnO from the dissociation of adsorbed N2O”, Ning-Bew Wong, Younes Ben Taarit, and Jack H. LunsfordPhotoinduced O ions or V-type centers have been detected in ZnO following ultraviolet irradiation at 196°C. The EPR spectrum of the ions is characterized by g=2.021 and g = 2.0026. The concentration of O was greatly... (Read more)
- 5. Surf. Sci. 13, 251-262 (1969) , “ESR studies of the interaction of O2, NO2, N2O, NO and Cl2 with zinc oxide”, R. D. Iyengar, V. V. Subba Rao , A. C. ZettlemoyerAn electron spin resonance study of the surface interaction of zinc oxide with oxygen, oxides of nitrogen (NO2, NO and N2O) and chlorine was made. Characteristic spectra obtained following adsorption of NO2 and NO were analyzed and attributed to rigidly adsorbed neutral molecules. Confirmation of... (Read more)
- 6. J. Catalysis 12, 278-280 (1968) , “An ESR investigation of nitrobenzene adsorbed on zinc oxide”, V. V. Subba Rao, R. D. Iyengar and A. C. ZettlemoyerAn ESR study of the interaction of nitrobenzene with nonstoichiometric ZnO surfaces was made. A 3-line spectrum with g values 1.9840, 2.0055 and 2.0225 was observed and was identified as due to nitrobenzene anion radicals strongly held to the surface. An unidentified signal at g = 2.0050 was left... (Read more)
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Updated at 2010-07-20 16:50:39
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