摘要
采用B3LYP/6-311+G(d)方法研究了钾外掺杂的全氟化富勒烯K…C24F24体系的结构及额外电子特性。计算结果显示,在K和C24F24笼的强相互极化作用下,K的价电子转移到C24F24笼中形成额外电子和键长大于3.0?的新型长程K+…C24F24-弱离子键(相互作用能为-65.63kcal/mol)。由于额外电子作负离子,K…C24F24体系具有明显的electride特征。值得注意的是,额外电子的一部分占据于笼子内部而另一部分占据在笼子骨架上。这使得其具有独特的部分溶剂化电子和部分偶极束缚电子的特征。我们还计算了K+…C24F24-的额外电子吸收光谱。
The structure and excess electron character of K…C24F24 （C6v） were represented at the B3LYP/6-31 1＋G（d） theory level. Owing to the interpolarization between K and C24F24 cage, the valence electron transfers from K atom to the perfluorinated cage to form excess electron and long K＋…C24F24- ionic bond （length 〉 3.0 A） with interaction energies of-65.63 kcal/mol. As the anion is excess electron, K…C24F24 has obvious characteristic of electride. Notice that, partial excess electron is localized inside the cage and another portion is localized among the framework of the cage, which results in the partial solvated and partial dipole-bound electron character of it. The excess electronic absorption spectrum of K…C24F24 has also been obtained.
出处
《井冈山大学学报（自然科学版）》
2012年第5期22-26,共5页
Journal of Jinggangshan University (Natural Science)
基金
江西省科技厅青年科学基金项目(20114BAB213007)
江西省教育厅青年科学基金项目(GJJ12486)
井冈山大学博士科研启动基金项目(JZ10045)
关键词
额外电子
全氟金属富勒烯
长程离子键
溶剂化
excess electron
perfluorinated exohedral metallofullerene
long ionic bond
solvation
