The geometry structures of undoped,charge doped,and heteroatom(B and P) doped oligosilanes(containing 21 Si atoms) are optimized using density functional theory(DFT) at the B3LYP/6-31G(d) level as implemented in GAUSSIAN 03 program.

• 本文利用GAUSSIAN 03程序包中的密度泛函理论；在B3LYP/6-31G(d)水平下；对聚21硅烷、电荷掺杂的聚21硅烷以及杂原子(硼和磷)掺杂的聚21硅烷进行几何全优化；并对它们的几何结构和自旋密度进行了比较性理论研究.