中文摘要：

基于第一原则的飞机波浪伪潜力方法，电子结构和李 x Sn4Sb4 的电气化学的性能(x=2， 4， 6，和 8 ) 并且李 x Sn1 ? x Sb4 (x=9， 10， 11，和 12 ) 阶段被计算。Cu 陪衬上的一部 Sn-Sb 薄电影被收音机频率磁控管劈啪作响也准备。表面形态学，作文，和制作电影的锂置闰 / 抽取行为被扫描电子显微镜学(SEM ) 描绘， X 光检查衍射(XRD ) 和周期的 voltammetry (CV ) 。锂原子能容易插入到并且由于低锂置闰形成精力从 -SnSb 房间提取。锂原子首先占据空隙的地点，这被发现，然后在格子位置的 Sn 原子被过多的锂代替。分离 Sn 原子继续生产不同 Li-Sn 阶段，它将影响电极稳定性并且由于他们的大体积扩大比率导致不受欢迎的效果。计算的锂置闰潜力在大约 0.7 V 是稳定的，它与试验性的结果一致。

英文摘要：

Based on the first-principles plane wave pseudo-potential method, the electronic structure and electrochemical performance of LixSn4Sb4 （x=2, 4, 6, and 8） and LixSn12-xSb4 （x=9, 10, 11, and 12） phases were calculated. A Sn-Sb thin film on a Cu foil was also prepared by radio frequency magnetron sputtering. The surface morphology, composition, and lithium intercalation/extraction behavior of the fabricated film were characterized by scanning electron microscopy （SEM）, X-ray diffraction （XRD） and cyclic voltammetry （CV）. Lithium atoms can easily insert into and extract out of the β-SnSb cell due to the low lithium intercalation formation energy. It is found that lithium atoms first occupy the interstitial sites, and then Sn atoms at the lattice positions are replaced by excessive lithium. The dissociative Sn atoms continue to produce different Li-Sn phases, which will affect the electrode stability and lead to the undesirable effect due to their large volume expansion ratio. The calculated lithium intercalation potential is stable at about 0.7 V, which is consistent with the experimental result.