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[求助]
MnO4- 氧化CNT和Graphene模拟不能得到稳定结构
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大家好！ 我根据下面两篇文章的描述，利用VASP去做MnO4- 氧化CNT和Graphene的模拟。 1. Destructive Extraction of Phospholipids from E. Coli Membrane by Graphene Nanosheets 2. Mechanism of carbon nanotubes unzipping into graphene ribbons, http://dx.doi.org/10.1063/1.3170926 对于模拟中C、Mn和O原子，我使用的赝势是直接从paw_pbe文件夹中C、Mn和O中的POTCAR MnO4- 初始构型是四面体形状，Mn-O键长是1.622 Angstrom。然后我将MnO4-放在graphene上，距离足够近，初始距离尝试过1.1-1.4 Angstrom 然后做离子的弛豫。但是结果是graphene总是把MnO4-排斥开，两个分子之间不能成键，这和上两篇文章结果不同。 我想请问我的计算是否有错误，赝势选取是否合适？如果正确，那么弛豫的初始构型是否有问题？MnO4- 的结构和它与graphene中最近C原子的初始距离应该设为多少，键角如何？ 以下是我的INCAR文件和POSCAR文件： 1. INCAR System = Pristine Graphene ISTART = 0 ISMEAR = 0 SIGMA = 0.1 ENCUT = 600.0 NELM = 200 ELMIN = 5 PREC = High GGA = PE EDIFF = 1E-06 EDIFFG = -0.01 NPAR = 8 NSW = 2000 IBRION = 2 ISIF = 2 2. POSCAR Pure-MnO4-Product 10.00000000000000 1.2211000000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.2689999999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.0000000000000000 C Mn O 60 1 4 Selective dynamics Cartesian 0.0000000000000000 0.0000000000000000 0.8000000000000000 T T T 0.0000000000000000 0.2820000000000000 0.8000000000000000 T T T 0.0000000000000000 0.4230000000000000 0.8000000000000000 T T T 0.0000000000000000 0.7050000000000001 0.8000000000000000 T T T 0.0000000000000000 0.8460000000000001 0.8000000000000000 T T T 0.0000000000000000 1.1280001000000002 0.8000000000000000 T T T 0.2442000000000000 0.0000000000000000 0.8000000000000000 T T T 0.1221000000000000 0.0705000000000000 0.8000000000000000 T T T 0.2442000000000000 0.2820000000000000 0.8000000000000000 T T T 0.1221000000000000 0.2115000000000000 0.8000000000000000 T T T 0.2442000000000000 0.4230000000000000 0.8000000000000000 T T T 0.1221000000000000 0.4935000000000000 0.8000000000000000 T T T 0.2442000000000000 0.7050000000000001 0.8000000000000000 T T T 0.1221000000000000 0.6345000000000001 0.8000000000000000 T T T 0.2442000000000000 0.8460000000000001 0.8000000000000000 T T T 0.1221000000000000 0.9165000000000000 0.8000000000000000 T T T 0.2442000000000000 1.1280001000000002 0.8000000000000000 T T T 0.1221000000000000 1.0574999999999999 0.8000000000000000 T T T 0.4884000000000001 0.0000000000000000 0.8000000000000000 T T T 0.3663000000000000 0.0705000000000000 0.8000000000000000 T T T 0.4884000000000001 0.2820000000000000 0.8000000000000000 T T T 0.3663000000000000 0.2115000000000000 0.8000000000000000 T T T 0.4884000000000001 0.4230000000000000 0.8000000000000000 T T T 0.3663000000000000 0.4935000000000000 0.8000000000000000 T T T 0.4884000000000001 0.7050000000000001 0.8000000000000000 T T T 0.3663000000000000 0.6345000000000001 0.8000000000000000 T T T 0.4884000000000001 0.8460000000000001 0.8000000000000000 T T T 0.3663000000000000 0.9165000000000000 0.8000000000000000 T T T 0.4884000000000001 1.1280001000000002 0.8000000000000000 T T T 0.3663000000000000 1.0574999999999999 0.8000000000000000 T T T 0.7326000000000000 0.0000000000000000 0.8000000000000000 T T T 0.6105000000000000 0.0705000000000000 0.8000000000000000 T T T 0.7326000000000000 0.2820000000000000 0.8000000000000000 T T T 0.6105000000000000 0.2115000000000000 0.8000000000000000 T T T 0.7326000000000000 0.4230000000000000 0.8000000000000000 T T T 0.6105000000000000 0.4935000000000000 0.8000000000000000 T T T 0.7326000000000000 0.7050000000000001 0.8000000000000000 T T T 0.6105000000000000 0.6345000000000001 0.8000000000000000 T T T 0.7326000000000000 0.8460000000000001 0.8000000000000000 T T T 0.6105000000000000 0.9165000000000000 0.8000000000000000 T T T 0.7326000000000000 1.1280001000000002 0.8000000000000000 T T T 0.6105000000000000 1.0574999999999999 0.8000000000000000 T T T 0.9769000000000001 0.0000000000000000 0.8000000000000000 T T T 0.8548000000000000 0.0705000000000000 0.8000000000000000 T T T 0.9769000000000001 0.2820000000000000 0.8000000000000000 T T T 0.8548000000000000 0.2115000000000000 0.8000000000000000 T T T 0.9769000000000001 0.4230000000000000 0.8000000000000000 T T T 0.8548000000000000 0.4935000000000000 0.8000000000000000 T T T 0.9769000000000001 0.7050000000000001 0.8000000000000000 T T T 0.8548000000000000 0.6345000000000001 0.8000000000000000 T T T 0.9769000000000001 0.8460000000000001 0.8000000000000000 T T T 0.8548000000000000 0.9165000000000000 0.8000000000000000 T T T 0.9769000000000001 1.1280001000000002 0.8000000000000000 T T T 0.8548000000000000 1.0574999999999999 0.8000000000000000 T T T 1.0990000000000000 0.0705000000000000 0.8000000000000000 T T T 1.0990000000000000 0.2115000000000000 0.8000000000000000 T T T 1.0990000000000000 0.4935000000000000 0.8000000000000000 T T T 1.0990000000000000 0.6345000000000001 0.8000000000000000 T T T 1.0990000000000000 0.9165000000000000 0.8000000000000000 T T T 1.0990000000000000 1.0574999999999999 0.8000000000000000 T T T 0.6105000000000000 0.5639999999999999 1.0136000000000000 T T T 0.6105000000000000 0.4316000000000000 0.9199999999999999 T T T 0.6105000000000000 0.6964000000000001 0.9199999999999999 T T T 0.7429000000000001 0.5639999999999999 1.1073000000000002 T T T 0.4781000000000000 0.5639999999999999 1.1073000000000002 T T T 如果您对我的计算有任何想法或建议，我都将非常感激！ |
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