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Focuses on the ab initio methods used in predicting the properties of materials or complex material structures. Methodology of ab initio calculations; Major advantages of the use of pseudopotential functions in large-scale ab initio calculations; Examples that illustrate the role that accurate calculations can play in modern condensed matter physics and materials science. INSET: Multiscale Calculations on a Grid.

We report high resolution electron microscope (HREM) observations and atomistic simulations of the bending of single and multi-walled carbon nanotubes under mechanical duress. Single and multiple kinks are observed at high bending angles. Their occurrence is quantitatively explained by the simulations, which use a realistic many-body potential for the carbon atoms. We show that the bending is fully reversible up to very large bending angles, despite the occurrence of kinks and highly strained tube regions. This is due to the remarkable flexibility of the hexagonal network, which resists bond breaking and bond switching up to very high strain values. © 1996 American Institute of Physics. [ABSTRACT FROM AUTHOR]

We demonstrate a controllable surface-coordinated linear polymerization of long-chain poly(phenylacetylenyl)s that are self-organized into a "circuit-board" pattern on a Cu(100) surface. Scanning tunneling microscopy/spectroscopy (STM/S) corroborated by ab initio calculations, reveals the atomistic details of the molecular structure, and provides a clear signature of electronic and vibrational properties of the poly(phenylacetylene)s chains. Notably, the polymerization reaction is confined epitaxially to the copper lattice, despite a large strain along the polymerized chain that subsequently renders it metallic. Polymerization and depolymerization reactions can be controlled locally at the nanoscale by using a charged metal tip. This control demonstrates the possibility of precisely accessing and controlling conjugated chain-growth polymerization at low temperature. This finding may lead to the bottom-up design and realization of sophisticated architectures for molecular nano-devices. [ABSTRACT FROM AUTHOR]