Prediction of Ultra-High Aspect Ratio Nanowires from Self-Assembly

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.