ab initio Calculation of Capacitance of Nanostructures

概要

論文の詳細を見る
We report our recent results on the electrochemical capacitances of nanostructures under various conditions investigated by new ab initio methods based on the density-functional theory. As the gap of two semi-infinite electrodes decreases, capacitance shows a crossover from classical to quantum behaviors caused by electron tunneling that is highly sensitive to the atomic geometry of electrode surfaces. The calculated capacitances of two electrodes of various nanostructures in the case without electron tunneling are in good agreement with the experimental observations. The atomic geometry and electronic states of clusters and fullerenes are found to faithfully reflect the self-capacitances of the electrodes. The results enable us to emphasize the quantum nature of capacitance on the nanoscale.
Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
2005-07-15