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本帖最后由 bingomini 于 2023-7-28 23:45 编辑
各位老师：
我在文献中看到这样的计算方法，特别是黄色字部分，我不清楚cp2k是怎么实现给金属表面加减电荷的。还是说这个计算方法是不是没讲清楚？谢谢大家！
Ab initio molecular dynamics (AIMD) simulations: AIMD were performed by using the CP2K package. PBE functional with Grimme D3 correction was used to describe the system.
Kohn-Sham DFT has been used as the electronic structure method in the framework of the Gaussian and plane waves method [5, 6]. The Goedecker-Teter-Hutter (GTH) pseudopotentials,
DZVP-MOLOPT-GTH basis sets were utilized to describe the molecules. A plane-wave energy cut-off of 500 Ry has been employed. The NVT ensemble has been performed at 300 K
using Second-Generation Car-Parrinello molecular dynamics method with the time step of 0.5 fs. The simulation has been pre-euiquilibrate for 3ps, and 7 ps trajectory have been used for
analysis. The simulation is carried out on the Zn (002) surface in a three-dimensional periodic boundary box of 15.78 ×13.66 × 28.02 Å3. The Langeivin friction coefficient is set to 0.001
and intrinsic friction coefficient for Zinc surface is 1E-4, while water and molecule are 4E-4. The different charged states of the electrode were simulated by adjusting the charge densities
of the systems. Two electrons were inserted/remove to the system resulting in the surface charge densities of ±7.36 µC cm-2. Besides, the zero charge of the electrode are also conducted by
fixing the surface charge to neutral. The charge densities of the above three simulated systems are denoted as +2e0, 0 and -2e0, respectively. All systems start from the same initial configuration.
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发表于 Post on 2023-7-28 23:42:48
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楼主 Author
发表于 Post on 2023-7-29 12:41:21