|
|
The adsorption between graphene-based materials and SO2molecule were studied with density functional theory (DFT) method. All theoretical calculations were carried out by using Dmol3module of Materials Studio (MS) in this paper [41–43]. The Perdew-Burke-Ernzerhof (PBE) was chosen to modify the parameterized generalized gradient approximation (GGA) to obtain the correct ground state structure, and the exchange correlation energy under all the relax situations was processed [44,45]. Convergence tolerances for geometry optimization include quality, energy, maximum (Max.) force and Max. displacement, which were set to Customized, 1 × 10−6Ha, 0.002 Ha/ Å, and 0.005 Å, respectively, to ensure good accuracy. Spin unrestricted was chosen because the effect of spinpolarization can be neglected during the simulation process. As the default settings, the Double numerical plus polarization (DNP) was selected for further calculation. The DFT Semi-core Pseudopotential (DSPP) was applied for core treatment because of its relativistic effects. The k point of the Brillouin zone integration and the self-consistent (SCF) field tolerance were set to 6 × 6 × 1 a n d 1 × 1 0−6Ha in this study, respectively. Simultaneously, the direct inversion of iterative subspace (DIIS) was used to accelerate the convergence of SCF charge density and the DIIS size was set to 6. The IG was constructed using a supercell of 6 × 6 (72 atoms) with a vacuum distance of 20 Å to avoid the interactions between adjacent layers and a slab position of −10 Å to guarantee the establishment of monolayer graphene. 这是文献中的方法和模型，我用vasp做的，之前用的是4*4*1的石墨烯，后来用了6*6*1的又算了一遍，算的吸附能是-0.675.文献中是-4.213eV，差的好多，请教大神，哪里出问题了？？ |
|
发表于 Post on 2021-5-14 14:45:02
|
只看该作者 Only view this author
|只看大图 View big picture
|正序浏览
|阅读模式 Reading model
收藏 Add to favorites
楼主 Author
