Coupling effect and charge redistribution of cyclo[18]carbons and cyclocarbon oxides on NaCl surface
Coupling effect and charge redistribution of cyclo[18]carbons and cyclocarbon oxides on NaCl surface
复制标题
环[18]碳与环碳氧化物在NaCl表面的耦合效应及电荷再分布
DOI：
10.1142/s0217979220501386
复制
发表时间：
2020-05-20
影响因子：
1.7
通讯作者：
Fan, Ding
中科院分区：
文献类型：
--
作者：
Liang, Zefen;He, Tianxiang;Fan, Ding
用MOPAC计算方法研究了环[18]碳和环碳氧化物（C20 O2，C22 O 4，C24 O 6）在NaCl（001）表面上的电子结构、能垒和电荷再分布. HOMO电子主要沿沿着三重C-C键分布在环[18]碳的内、外圆周半圆上。然而，LUMO电子沿着沿着单个C-C键分布在环[18]碳环的上表面和下表面处。沿沿着不同方向的势垒不同。环[18]碳在NaCl表面上的能垒最小（0.23 eV/原子）。当环[18]碳和环[18]碳氧化物分子放在NaCl表面时，它们显示出不同数量的正电荷，不再是中性的。
The electronic structure, energy barrier and charge redistribution of cyclo[18]carbon and cyclocarbon oxides (C20O2, C22O4, C24O6) on NaCl(001) surface were computationally studied by using MOPAC. The HOMO electronics are mainly distributed at the inner and outer circumferential half circle of the cyclo[18]carbon along triple C-C bonds. However, the LUMO electronics are distributed at above and below surfaces of the cyclo[18]carbon circle along single C-C bonds. The energy barrier is different along different direction. The energy barrier of cyclo[18]carbon on the NaCl surface is the smallest (0.23 eV/per atom). When the cyclo[18]carbon and cyclo[18]carbon oxides molecular are put on the NaCl surface, they show different amounts of positive charge, no longer neutral.