We investigated electronic and structural properties of \(\hbox {C}_{{20}}\hbox {Li}\) nanowire by first-principle calculations. The optimum adsorption position of Li on \(\hbox {C}_{{20}}\) was found to be the bridge position by comparing the total energies of the adsorbed structures. We constructed \(\hbox {C}_{{20}}\hbox {Li}\) nanowire by using Li adsorbed on \(\hbox {C}_{{20}}\) at the bridge position as the building block. The nanowire has two local equilibriums at \(a_{\mathrm{eq}}=7.8\) and 8.4 Å and shows ductile behavior under mechanical stress since the system utilizes all adsorption positions to relieve the strain. The on-top adsorption is observed in over-stretched nanowires while the pentagon site is preferred in over-compressed nanowires. In view of its flexible structure, \(\hbox {C}_{{20}}\hbox {Li}\) may be incorporated in a matrix without inducing strain. The system is semiconductor with energy gap values \(E_g<1\) eV for both \(a_{\mathrm{eq}}\) equilibrium lattice values. Since the highest occupied band becomes unoccupied for minority spin, spin polarization of \(1{\mu }_B\) per formula unit is observed. \(\hbox {C}_{{20}}\hbox {Li}\) may be utilized as the building block of magnetic semiconductors.

我们通过第一性原理研究了\（\ hbox {C} _ {{20}} \ hbox {Li} \）纳米线的电子和结构性质。通过比较吸附结构的总能量，发现Li在\（\ hbox {C} _ {{20}} \）上的最佳吸附位置为桥的位置。我们通过使用吸附在桥位置的\（\ hbox {C} _ {{20}} \）上的Li作为建筑物来构造\（\ hbox {C} _ {{20}} \ hbox {Li} \）纳米线块。纳米线在\（a _ {\ mathrm {eq}} = 7.8 \）处具有两个局部平衡和8.4Å并显示出在机械应力下的延展性，因为该系统利用所有吸附位置来缓解应变。在过度拉伸的纳米线中观察到顶部吸附，而在过度压缩的纳米线中优选五边形位点。鉴于其灵活的结构，\（\ hbox {C} _ {{20}} \ hbox {Li} \）可以并入矩阵而不会引起应变。该系统是 对于两个（a _ {\ mathrm {eq}} \）平衡晶格值都具有能隙值\（E_g <1 \） eV的半导体。由于对于少数自旋，最高的占据带变得不被占用，因此观察到每个公式单位\（1 {\ mu _B \）的自旋极化。\（\ hbox {C} _ {{20}} \ hbox {Li} \） 可以用作磁性半导体的基础。