mirage

Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine

DSpace/Manakin Repository

 

Search DR-NTU


Advanced Search Subject Search

Browse

My Account

Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine

Show full item record

Title: Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine
Author: Du, Xiaosong; Li, Qunxiang; Chen, Ying; Su, Haibin; Yang, Jinlong
Copyright year: 2007
Abstract: We report a first-principles molecular dynamics study on Li-doped beta-phase manganese phthalocyanine (MnPc). Four electronegative sites next to pyrrole-bridging nitrogen atoms in single MnPc were characterized by analyzing electrostatic potentials. In one-dimensional stacked MnPc, six binding sites were unambiguously located, among which two were newly identified by both static and dynamic simulations. Molecular dynamics simulations were conducted to explore the underlying mechanism governing the diffusive motion of Li dopants. The continuous diffusion of Li atoms among these six binding sites of adjacent MnPc molecules has a distinct cooperative pair-hopping character. The activation energy is significantly lower for pair-hopping than for a single jump.
Subject: DRNTU::Engineering::Materials.
Type: Journal Article
Series/ Journal Title: Journal of physical chemistry B
School: School of Materials Science and Engineering
Rights: © 2007 American Chemical Society.
Version: Accepted version

Files in this item

Files Size Format View

There are no files associated with this item.

   

DOI Query

- Get published version (via Digital Object Identifier)
   

This item appears in the following Collection(s)

Show full item record