Insertion of Lithium Ions into Carbon Nanotubes: An Ab Initio Study
Insertion of Lithium Ions into Carbon Nanotubes: An Ab Initio Study
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DOI：
10.1021/jp011698l
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发表时间：
2001-10
影响因子：
2.9
通讯作者：
T. Kar;A. Pattanayak;S. Scheiner
中科院分区：
文献类型：
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作者：
T. Kar;A. Pattanayak;S. Scheiner
理论研究已经进行了探索锂离子嵌入或插入通过侧壁或通过帽区的碳纳米管的可能性。哈特里-福克（HF），MP2和密度泛函（DFT）理论与最小到扩展的基组被用来检查简单的模型的5，6，7，和八元环。Li+离子穿过这些环的势垒取决于环的尺寸。随着戒指尺寸的增加，插入更容易。锂离子倾向于两个位置：（a）靠近管壁的管内，和（B）管外。使用具有不同直径的简单模型提供能量信息。对单壁管内、间隙区和多壁管内阳离子的运动进行了研究和讨论。
Theoretical investigations have been carried out to explore the possibilities of Li+ ion intercalation or insertion through the side-wall or through the cap region of carbon nanotubes. Hartree−Fock(HF), MP2 and density functional (DFT) theories with minimal to extended basis sets were used to examine simple models of 5, 6, 7, and eight-membered-rings. The barrier to insert Li+ ion through these rings depends on the ring size. Insertion is easier as the ring size increases. Lithium ion favors two positions: (a) inside the tube close to the wall, and (b) outside of the tube. Energetic information is provided using simple models with different diameters. Movement of the cation(s) within a single-wall tube, in interstitial zone and within multiwall tube, are also studied and discussed.