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- 1. Phys. Rev. Lett. 102, 075506 (2009) , “Proton Tunneling: A Decay Channel of the O-H Stretch Mode in KTaO3”, E. J. Spahr, L. Wen, M. Stavola, L. A. Boatner, L. C. Feldman, N. H. Tolk, and G. LüpkeThe vibrational lifetimes of the O-H and O-D stretch modes in the perovskite oxide KTaO3 are measured by pump-probe infrared spectroscopy. Both stretch modes are exceptionally long lived and exhibit a large “reverse” isotope effect, due to a phonon-assisted proton-tunneling process, which involves the O-Ta-O bending motion. The excited-state tunneling rate is found to be 7 orders of magnitude larger than from the ground state in the proton conducting oxide, BaCeO3 [Phys. Rev. B 60, R3713 (1999)]. (Read more)
- 2. Appl. Phys. Lett. 90, 032906 (2007) , “Large scale ab initio molecular dynamics simulations of hydrogen-induced degradation of Ta diffusion barriers in ultralow-k dielectric systems”, Ling Dai, V. B. C. Tan, Shuo-Wang Yang, Ping Wu, and Xian-Tong ChenIn ultralow-k dielectric systems, the porous dielectrics are normally sealed by a SiC film before the deposition of a Ta diffusion barrier layer. However, the Ta barrier effects are negated when the SiC films are fabricated by plasma-enhanced chemical vapor deposition (PECVD). Through large... (Read more)
- 3. Appl. Phys. Lett. 90, 021920 (2007) , “Hydrogen passivation of nitrogen in GaNAs and GaNP alloys: How many H atoms are required for each N atom?”, I. A. Buyanova, W. M. Chen, M. Izadifard, S. J. Pearton, C. Bihler, M. S. Brandt, Y. G. Hong, and C. W. TuSecondary ion mass spectrometry and photoluminescence are employed to evaluate the origin and efficiency of hydrogen passivation of nitrogen in GaNAs and GaNP. The hydrogen profiles are found to closely follow the N distributions, providing unambiguous evidence for their preferential binding as the... (Read more)
- 4. Appl. Phys. Lett. 90, 013104 (2007) , “Scanning tunneling microscopy investigations of hydrogen plasma-induced electron scattering centers on single-walled carbon nanotubes”, G. Buchs, P. Ruffieux, P. Gröning, and O. GröningThe authors report on the generation of localized defects on single-walled carbon nanotubes by means of a hydrogen electron cyclotron resonance plasma. The defects have been investigated using scanning tunneling microscopy (STM) and show an apparent topographic height in the STM of 1–3 ... (Read more)
- 5. Phys. Rev. B 75, 115113 (2007) , “Structural, electronic, and magnetic properties of Mn-doped Ge nanowires by ab initio calculations”, J. T. Arantes, Antônio J. R. da Silva, and A. FazzioUsing ab initio total energy density-functional theory calculations, we investigated the electronic, structural, and magnetic properties of manganese-doped germanium nanowires. The nanowires have been constructed along the [110] direction and the dangling bonds on the surface have been... (Read more)
- 6. Phys. Rev. B 75, 113401 (2007) , “Enhancing the topological structures of defected carbon nanotubes with adsorbed hydrocarbon radicals at low temperatures”, R. L. Zhou, H. Y. He, and B. C. PanRealistic carbon nanotubes (CNTs) contain various structural defects by which the physical and chemical properties of the CNTs are significantly influenced. So, lowering the defect densities is of importance for the potential application of the CNTs. By performing tight-binding molecular dynamics... (Read more)
- 7. Phys. Rev. B 75, 085439 (2007) , “Real-space investigation of fast diffusion of hydrogen on Si(001) by a combination of nanosecond laser heating and STM”, C. H. Schwalb, M. Lawrenz, M. Dürr,, and U. HöferThe rearrangement of silicon dangling bonds induced by pulsed laser heating of monohydride-covered Si(001) surfaces has been studied by means of scanning tunneling microscopy (STM). The initial configurations, which were created by laser-induced thermal desorption, consist of isolated pairs of... (Read more)
- 8. Phys. Rev. B 75, 085423 (2007) , “Room-temperature atmospheric oxidation of Si nanocrystals after HF etching”, X. D. Pi, L. Mangolini, S. A. Campbell, and U. KortshagenThe effect of HF etching of the silicon oxide shell covering the surface of Si nanocrystals (NCs) on the subsequent room-temperature atmospheric oxidation of Si-NCs has been investigated by means of photoluminescence measurements, Fourier transform infrared spectroscopy, and electron paramagnetic... (Read more)
- 9. Phys. Rev. B 75, 085416 (2007) , “Ab initio theoretical study of hydrogen and its interaction with boron acceptors and nitrogen donors in single-wall silicon carbide nanotubes”, A. GaliSilicon carbide nanotubes have a great potential for biological applications. It is of interest to explore the electronic properties of these nanotubes, and how those are modified in the presence of impurities. Hydrogen is a common impurity that can appear during the growth of silicon carbide... (Read more)
- 10. 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)
- 11. Phys. Rev. B 75, 075206 (2007) , “Isotope dependence of the vibrational lifetimes of light impurities in Si from first principles”, D. West and S. K. EstreicherThe vibrational lifetimes of a range of H-related defects and interstitial O (Oi) in Si, including isotopic substitutions, are calculated from first principles as a function of temperature. The theoretical approach is explained in detail. The vibrational lifetimes of... (Read more)
- 12. Phys. Rev. B 75, 075201 (2007) , “Influence of isotopic substitution and He coimplantation on defect complexes and voids induced by H ions in silicon”, O. Moutanabbir, B. Terreault, M. Chicoine, F. Schiettekatte, and P. J. SimpsonWe present a detailed study of the comparative thermal evolutions of H- and D-related defects in silicon implanted with 2×1016 H or D/cm2, or coimplanted with 0.25×1016 He/cm2 and 0.7×1016 H/cm2, in both orders.... (Read more)
- 13. Phys. Rev. B 75, 073409 (2007) , “Why thermal H2 molecules adsorb on SiC(001)-c(4×2) and not on SiC(001)-(3×2) at room temperature”, Xiangyang Peng, Peter Krüger, and Johannes PollmannIn a recent experiment, Derycke et al. have made the exciting observation that H2 molecules readily adsorb dissociatively on the c(4×2) but not on the 3×2 surface of SiC(001) at room temperature. To unravel this spectacular reactivity difference, we have investigated a... (Read more)
- 14. Phys. Rev. B 75, 035309 (2007) , “Role of hydrogen in hydrogen-induced layer exfoliation of germanium”, J. M. Zahler, A. Fontcuberta i Morral, M. J. Griggs, Harry A. Atwater, and Y. J. ChabalThe role of hydrogen in the exfoliation of Ge is studied using cross-sectional transmission electron microscopy, atomic force microscopy, and multiple-internal transmission mode Fourier-transform infrared absorption spectroscopy and compared with the mechanism in silicon. A qualitative model for the... (Read more)
- 15. Phys. Rev. B 75, 033301 (2007) , “Microscopic evidence for evolution of superconductivity by effective carrier doping in boron-doped diamond: 11B-NMR study”, H. Mukuda, T. Tsuchida, A. Harada, Y. Kitaoka, T. Takenouchi, Y. Takano, M. Nagao, I. Sakaguchi, T. Oguchi, and H. KawaradaWe have investigated the superconductivity discovered in boron-doped diamonds by means of 11B-NMR on heteroepitaxially grown (111) and (100) films. 11B-NMR spectra for all of the films are identified to arise from the substitutional B(1) site as single occupation and lower... (Read more)
- 16. Phys. Rev. B 75, 014102 (2007) , “First-principles study of vacancy formation in hydroxyapatite”, Katsuyuki Matsunaga and Akihide KuwabaraFirst-principles plane-wave calculations were performed for hydroxyapatite (HAp) in order to investigate the electronic structure and vacancy formation mechanisms. The HAp unit cell contains PO4 tetrahedra and OH groups formed by covalent P-O and H-O bonds. Ca ions play a role for... (Read more)
- 17. Phys. Rev. Lett. 98, 227401 (2007) , “Formation of Hydrogen Impurity States in Silicon and Insulators at Low Implantation Energies”, T. Prokscha, E. Morenzoni, D. G. Eshchenko, N. Garifianov, H. Glückler, R. Khasanov, H. Luetkens, and A. SuterThe formation of hydrogenlike muonium (Mu) has been studied as a function of implantation energy in intrinsic Si, thin films of condensed van der Waals gases (N2, Ne, Ar, Xe), fused and crystalline quartz, and sapphire. By varying the initial energy of positive muons... (Read more)
- 18. Phys. Rev. Lett. 98, 215503 (2007) , “Nature of the Bound States of Molecular Hydrogen in Carbon Nanohorns”, F. Fernandez-Alonso, F. J. Bermejo, C. Cabrillo, R. O. Loutfy, V. Leon, and M. L. SaboungiThe effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the liquid and crystalline states. At temperatures where bulk... (Read more)
- 19. Phys. Rev. Lett. 98, 206406 (2007) , “Role of Intermolecular Coupling in the Photophysics of Disordered Organic Semiconductors: Aggregate Emission in Regioregular Polythiophene”, Jenny Clark, Carlos Silva, Richard H. Friend, and Frank C. SpanoWe address the role of excitonic coupling on the nature of photoexcitations in the conjugated polymer regioregular poly(3-hexylthiophene). By means of temperature-dependent absorption and photoluminescence spectroscopy, we show that optical emission is overwhelmingly dominated by weakly coupled H... (Read more)
- 20. Phys. Rev. Lett. 98, 206403 (2007) , “H-Induced Dangling Bonds in H–Isoelectronic-Impurity Complexes Formed in GaAs1-yNy Alloys”, A. Amore Bonapasta, F. Filippone, and G. MattioliComplexes formed by H and the isoelectronic impurity N in GaAs1-yNy alloys have been widely investigated because the significant effects of N on the GaAs properties and their passivation by H represent a unique tool for a defect engineering of semiconductors.... (Read more)
- 21. Phys. Rev. Lett. 98, 055504 (2007) , “Ortho-Para Conversion of Interstitial H2 in Si”, M. Hiller, E. V. Lavrov, and J. WeberOrtho-para conversion of isolated interstitial H2 in single-crystalline Si is studied by Raman scattering. This process is suggested to be caused by the interaction of H2 with the nuclear magnetic moment of 29Si. At 77 K the ortho-to-para conversion rate is... (Read more)
- 22. Phys. Rev. Lett. 98, 026801 (2007) , “Surface Dangling-Bond States and Band Lineups in Hydrogen-Terminated Si, Ge, and Ge/Si Nanowires”, R. Kagimura, R. W. Nunes, and H. ChachamWe report an ab initio study of the electronic properties of surface dangling-bond (SDB) states in hydrogen-terminated Si and Ge nanowires with diameters between 1 and 2 nm, Ge/Si nanowire heterostructures, and Si and Ge (111) surfaces. We find that the charge transition levels ε(+/-)... (Read more)
- 23. Phys. Rev. Lett. 98, 026101 (2007) , “Bonding at the SiC-SiO2 Interface and the Effects of Nitrogen and Hydrogen”, Sanwu Wang, S. Dhar, Shu-rui Wang, A. C. Ahyi, A. Franceschetti, J. R. Williams, L. C. Feldman,, and Sokrates T. PantelidesUnlike the Si-SiO2 interface, the SiC-SiO2 interface has large defect densities. Though nitridation has been shown to reduce the defect density, the effect of H remains an open issue. Here we combine experimental data and the results of first-principles calculations to... (Read more)
- 24. Appl. Phys. Lett. 89, 211914 (2006) , “Molecular hydrogen formation in hydrogenated silicon nitride”, H. F. W. Dekkers, G. Beaucarne, M. Hiller, H. Charifi, and A. SlaouiHydrogen is released from hydrogenated silicon nitride (SiNx:H) during thermal treatments. The formation of molecular hydrogen (H2) in SiNx:H layers with low mass density is confirmed by Raman spectroscopy. However, no H2 is observed in... (Read more)
- 25. Appl. Phys. Lett. 89, 152910 (2006) , “Characterization of atomic-layer-deposited Al2O3/GaAs interface improved by NH3 plasma pretreatment”, Hong-Liang Lu, Liang Sun, Shi-Jin Ding, Min Xu, David Wei Zhang, and Li-Kang WangAl2O3 thin films were deposited by atomic layer deposition on HF-cleaned and NH3 plasma-treated GaAs surfaces, respectively. The precursors used for Al2O3 films are trimethylaluminum and water. Effects of NH3 plasma pretreatment on... (Read more)
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