Ramírez-Solís A, Zicovich-Wilson C M, Kirtman B
Departamento de Física, Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Cuernavaca, Morelos 62210, Mexico.
J Chem Phys. 2006 Jun 28;124(24):244703. doi: 10.1063/1.2208363.
We have performed periodic restricted Hartree-Fock/6-31G** and B3LYP6-31G** density functional theory calculations on Li-doped trans-polyacetylene at various dopant concentrations, using C(2m)H(2m)Li2 unit cells (m = 7-14). Except for maintaining P1 rod symmetry the geometry was completely optimized for both uniform and nonuniform doping structures. In addition to geometry we obtain atomic charges, along with soliton formation and dopant binding energies, as well as band structures and densities of states. A thorough analysis of the band structure and density of states, as a function of dopant concentration, is presented. We also characterize the complex nature of the binding interaction between Li and the polyacetylene chain.
我们使用C(2m)H(2m)Li2晶胞（m = 7 - 14），对不同掺杂浓度的锂掺杂反式聚乙炔进行了周期性受限Hartree - Fock/6 - 31G和B3LYP/6 - 31G密度泛函理论计算。除了保持P1棒对称性外，对均匀和非均匀掺杂结构的几何结构都进行了完全优化。除了几何结构，我们还获得了原子电荷、孤子形成和掺杂剂结合能，以及能带结构和态密度。本文对能带结构和态密度随掺杂浓度的变化进行了深入分析。我们还表征了锂与聚乙炔链之间结合相互作用的复杂性质。
