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SIPs is a new efficient and robust software package implementing multiple shift-and-invert spectral transformations on parallel computers. Built on top of SLEPc and PETSc, it can compute very large numbers of eigenpairs for sparse symmetric generalized eigenvalue problems. The development of SIPs is motivated by applications in nanoscale materials modeling,(More)
The excellent mechanical properties of carbon nanotubes are being exploited in a growing number of applications from ballistic armour to nanoelectronics. However, measurements of these properties have not achieved the values predicted by theory due to a combination of artifacts introduced during sample preparation and inadequate measurements. Here we report(More)
The potential of titanium dioxide nanoparticles for advanced photochemical applications has prompted a number of studies to analyze the size, phase, and morphology dependent properties. Previously we have used a thermodynamic model of nanoparticles as a function of size and shape to predict the phase stability of titanium dioxide nanoparticles, with(More)
Atomic-scale study of ambient-pressure redox-induced changes for an oxide-supported sub-monolayer catalyst: VO X / α-TiO 2 (110) I. Primitive unit cell and (110) surface unit cell of α α α α-TiO 2 For convenience of working with the α-TiO 2 (110) surface, a non-primitive tetragonal surface unit cell is defined. Figure S1 shows the conventional primitive(More)
We produced millions of morphologically identical platinum catalyst nanoparticles in the form of ordered arrays epitaxially grown on (111), (100), and (110) strontium titanate substrates using electron beam lithography. The ability to design, produce, and characterize the catalyst nanoparticles allowed us to relate microscopic morphologies with macroscopic(More)
Small clusters are known to possess reactivity not observed in their bulk analogues, which can make them attractive for catalysis. Their distinct catalytic properties are often hypothesized to result from the large fraction of under-coordinated surface atoms. Here, we show that size-preselected Pt(8-10) clusters stabilized on high-surface-area supports are(More)
The adsorption of carbon dimers on carbon nanotubes leads to a rich spectrum of structures and electronic structure modifications. Barriers for the formation of carbon dimer induced defects are calculated and found to be considerably lower than those for the Stone-Wales defect. The electronic states introduced by the ad-dimers depend on defect structure and(More)
A framework is proposed for the investigation of chemical and mechanical properties of nanostructures. The methodology is based on a two-step approach to compute the electronic density distribution in and around a nanostructure, and then the equilibrium configuration of its nuclei. The Electronic Problem embeds interpolation and coupled cross-domain(More)
A thermodynamic model describing relative stability of different shapes for nanoparticles as a function of their size was developed for arbitrary crystalline solids and applied to group IV semiconductors. The model makes use of various surface, edge and corner energies, and takes into account surface tension. Approximations and importance of each term of(More)
Density-functional calculations of charge distribution on negatively and positively charged nanotubes result in charge density profiles characterized by a significant increase of charge density at the tube ends. These results are in quantitative agreement with classical electrostatic analysis, which assumes constant electrostatic potential on the conductive(More)