DFT Study on the Interaction of Carbon Nano-Materials with Sodium Ion and Atom

Abstract

The binding structures and electronic states of sodium ion and atom (Na⁺ and Na) trapped on the smallest fullerene surface (C₂₀) have been investigated by means of density functional theory (DFT) calculation to elucidate the nature of interaction. It was found that the Na⁺ ion can bind two sites of C₂₀: one is on-top site where Na⁺ ion binds to the carbon atom of C₂₀, while the other is a pentagonal site where the Na⁺ ion binds to five membered ring of C₂₀. In case of sodium atom, the similar binding structures were obtained on C₂₀ surface. The nature of the interaction between Na⁺(Na) and the C₂₀ cluster was discussed on the basis of theoretical results.

Keywords:

• Ab-initio calculation
• C₂₀
• charge distribution
• interaction
• sodium ion

Acknowledgment

This work is partially supported by the MURATA Foundation. The authors are indebted to the Computer Center at the Institute for Molecular Science (IMS) for the use of the computing facilities. H.T also acknowledges a partial support from a Grant-in-Aid for Scientific Research from the Ministry of Education, Science, Sports and Culture of Japan.