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

• المؤلفون الرئيسيون: Du, Xiaosong, Li, Qunxiang, Chen, Ying, Su, Haibin, Yang, Jinlong
• مؤلفون آخرون: School of Materials Science & Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2011
• الموضوعات: DRNTU::Engineering::Materials
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/93619; http://hdl.handle.net/10220/7427

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...