Diffusion dynamics of the Li+ ion on a model surface of amorphous carbon: a direct molecular orbital dynamics study.
Diffusion dynamics of the Li+ ion on a model surface of amorphous carbon: a direct molecular orbital dynamics study.
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DOI：
10.1021/jp051418s
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发表时间：
2005-06
期刊：
影响因子：
--
通讯作者：
H. Tachikawa;A. Shimizu
中科院分区：
文献类型：
--
作者：
H. Tachikawa;A. Shimizu
用直接分子轨道动力学方法在半经验AM 1水平上研究了Li+离子在非晶碳模型表面（Li+ C96 H24体系）上的扩散过程.在动力学计算中，计算了每一时间步的全维AM 1势能面上的总能量和能量梯度。优化的结构，其中Li+位于簇的中心，被用作在时间零的初始结构。在100-1000 K温度范围内进行了动力学计算。计算结果表明，Li+离子在200 K以下围绕平衡点振动，而Li+离子在250 K以上在表面上移动。在中间温度（300 K < T < 400 K），离子在表面上移动，福尔斯落在团簇的边缘区域。在较高温度下（600 K < T），Li+离子在表面和边缘区域自由转移。根据理论结果讨论了Li+离子的扩散途径。
Diffusion processes of the Li+ ion on a model surface of amorphous carbon (Li+C96H24 system) have been investigated by means of the direct molecular orbital (MO) dynamics method at the semiempirical AM1 level. The total energy and energy gradient on the full-dimensional AM1 potential energy surface were calculated at each time step in the dynamics calculation. The optimized structure, where Li+ is located in the center of the cluster, was used as the initial structure at time zero. The dynamics calculation was carried out in the temperature range 100-1000 K. The calculations showed that the Li+ ion vibrates around the equilibrium point below 200 K, while the Li+ ion moves on the surface above 250 K. At intermediate temperatures (300 K < T < 400 K), the ion moves on the surface and falls in the edge regions of the cluster. At higher temperatures (600 K < T), the Li+ ion transfers freely on the surface and edge regions. The diffusion pathway of the Li+ ion was discussed on the basis of theoretical results.