Surface dangling bond states and band-lineups in hydrogen-terminated Si, Ge, and Ge/Si nanowires

We 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 e(+/-) of SDB states behave as a common energy reference among Si and Ge wires and Si/Ge heterostructures, at 4.3 +/- 0.1 eV below the vacuum level. Calculations of e(+/-) for isolated atoms indicate that this nearly constant value is a periodic-table atomic property.Comment: 4 pages, 5 figures, two-column forma

Polarons in Carbon Nanotubes

We use ab initio total-energy calculations to predict the existence of polarons in semiconducting carbon nanotubes (CNTs). We find that the CNTs' band edge energies vary linearly and the elastic energy increases quadratically with both radial and with axial distortions, leading to the spontaneous formation of polarons. Using a continuum model parametrized by the ab initio calculations, we estimate electron and hole polaron lengths, energies and effective masses and analyze their complex dependence on CNT geometry. Implications of polaron effects on recently observed electro- and opto-mechanical behavior of CNTs are discussed.Comment: Revtex preprint format, 12 pages, 2 eps figures, source in LaTeX. Accepted for publication in Physical Review Letter

Stability of antiphase line defects in nanometer-sized boron-nitride cones

We investigate the stability of boron nitride conical sheets of nanometer size, using first-principles calculations. Our results indicate that cones with an antiphase boundary (a line defect that contains either B-B or N-N bonds) can be more stable than those without one. We also find that doping the antiphase boundaries with carbon can enhance their stability, leading also to the appearance of localized states in the bandgap. Among the structures we considered, the one with the smallest formation energy is a cone with a carbon-modified antiphase boundary that presents a spin splitting of about 0.5 eV at the Fermi level.Comment: 5 two-column pages with 2 figures Accepted for publication in Physical Review B (vol 70, 15 Nov.

Water diffusion in carbon nanotubes for rigid and flexible models

We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number of hydrogen bonds that water forms depends on the structure of the nanotube, directly affecting the diffusion of water. The simulation results reveal that due to the hydrophobic nature of carbon nanotubes and the degrees of freedom imposed by the water force fields, water molecules tend to avoid the surface of the carbon nanotube. This junction of variables plays a central role in the diffusion of water, mainly in narrow and/or deformed nanotubes, governing the mobility of confined water in a non-trivial way, where the greater the degree of freedom of the water force field, the smaller it will be mobility in confinement, as we limit the competition between area/volume, and it no longer plays the unique role in changing water diffusivity.Comment: 28 pages, 6 figure