Curved Graphene Nanoribbons: Structure and Dynamics of Carbon Nanobelts

Carbon nanoribbons (CNRs) are graphene (planar) structures with large aspect ratio. Carbon nanobelts (CNBs) are small graphene nanoribbons rolled up into spiral-like structures, i. e., carbon nanoscrolls (CNSs) with large aspect ratio. In this work we investigated the energetics and dynamical aspects of CNBs formed from rolling up CNRs. We have carried out molecular dynamics simulations using reactive empirical bond-order potentials. Our results show that similarly to CNSs, CNBs formation is dominated by two major energy contribution, the increase in the elastic energy due to the bending of the initial planar configuration (decreasing structural stability) and the energetic gain due to van der Waals interactions of the overlapping surface of the rolled layers (increasing structural stability). Beyond a critical diameter value these scrolled structures can be even more stable (in terms of energy) than their equivalent planar configurations. In contrast to CNSs that require energy assisted processes (sonication, chemical reactions, etc.) to be formed, CNBs can be spontaneously formed from low temperature driven processes. Long CNBs (length of $\sim$ 30.0 nm) tend to exhibit self-folded racket-like conformations with formation dynamics very similar to the one observed for long carbon nanotubes. Shorter CNBs will be more likely to form perfect scrolled structures. Possible synthetic routes to fabricate CNBs from graphene membranes are also addressed

Origin of Spin Incommensurability in Hole-doped S=1 Y2−xCaxBaNiO5\rm Y_{2-x}Ca_x Ba Ni O_5 Chains

Spin incommensurability has been recently experimentally discovered in the hole-doped Ni-oxide chain compound $\rm Y_{2-x}Ca_x Ba Ni O_5$ (G. Xu {\it al.}, Science {\bf 289}, 419 (2000)). Here a two orbital model for this material is studied using computational techniques. Spin IC is observed in a wide range of densities and couplings. The phenomenon originates in antiferromagnetic correlations ``across holes'' dynamically generated to improve hole movement, as it occurs in the one-dimensional Hubbard model and in recent studies of the two-dimensional extended t-J model. The close proximity of ferromagnetic and phase-separated states in parameter space are also discussed.Comment: RevTex, 4 pages, 4 figures (eps

Conduction band tight-binding description for silicon applied to phosphorous donors

A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is assessed by performing systematic comparisons between the descriptions of donor impurities in Si using this parametrization and previously reported ones. The spectral decomposition of the donor wavefunction demonstrates the importance of incorporating full band effects for a reliable representation, and that an incomplete real space description results from a truncated reciprocal space expansion as proposed within the effective mass theory.Comment: 4 pages, 3 figure