title: Prediction of ultra-high aspect ratio nanowires from self-assembly.
abstract: We employ a combination of ab initio total energy calculations and classical molecular dynamics (MD) simulations to investigate the possible self-assembly of nanoscale objects into ultrahigh aspect ratio chains and wires. The ab initio calculations provide key information regarding selective chemical functionalization for end-to-end attraction and the subtle interplay of the energy landscape, which is then used to fit classical potentials. MD simulations are carried out to predict short-time dynamical properties of assembly as a function of synthesis conditions, including solvent, chemical functionalization, temperature, and concentration. Our results suggest an efficient technique for bringing nanoscale objects together to form ultrahigh aspect ratio nanowires with high-quality alignment. We show that the electronic structure of the resulting nanowires depends strongly on the end functionalization.
authors.affiliation: Berkeley Nanosciences and Nanoengineering Institute, University of California, Berkeley, California 94720-1726, USA.
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Wu
authors.forename: Jeffrey C
authors.initials: JC
authors.lastname: Grossman