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

• Main Authors: Du, Xiaosong, Li, Qunxiang, Chen, Ying, Su, Haibin, Yang, Jinlong
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Engineering::Materials
• Online Access: https://hdl.handle.net/10356/93619; http://hdl.handle.net/10220/7427
• Institution: Nanyang Technological University

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...