MS中石墨烯构建方法(国外英文资料).docVIP

MS中石墨烯构建方法(国外英文资料) The graphene build method Import the graphite model, and select Build/Symmetry/Supercell, which will be A: 1 in the pop-up dialog box. Then select Build/Crystal/Rebuild Crystal/radius Parameters, change the a value from the lenths to 4.260843, and the r value in angles is changed to 90 degrees. Remove one layer (because the building is a single-layer graphene), and then select the Build/Crystal/Rebuild/Crystal Lattice Parameters, dispatch the c value in lenths to more than 10 Egyptian, then future generations Crystal cell, will all keys to Partia Double Bond, the optimized (actually is not optimized, a = 4.2605843 is given in by MS graphite in the model the original a = 2.459999 calculated) will be able to pass the Build/Symmetry/create Supercell Supercell, construct various width and length of the AGNR, ZGNR Supercell model, then try to edge modify yourself, using the above steps can be done. (note: the distance between the bands on the same plane should also be controlled at more than 10 eas, largely negligible between the layers and the belt.) Let me give you a simple idea. I was in a hurry when I saw you discussing the problem. 1. Set up a new structure file, set a = b = 2.46044 a, C is the thickness of the vacuum layer, set the aifa = 90 baita = 90, gama = 120 Add atomic coordinates, A (0.66667, 0.33333, 0) B (0.33333, 0.66667, 0) This sets up the supercell, which contains two C atoms, which can be expanded to the required structure Import the graphite (in the file of the file of structure -), then build-inch-make P1. And then cut off the middle layer. Then cut off one of the layers and move the rest of the layer to the middle of the c axis. Bulid -i-find Symmetry. So you get honeycombs primitive cell. If you need a large structure, you can build it with bulid - -i-surpercell... You get the rhombic lattice. If you want to have an orthogonal lattice, you pass the primitive cell through supercell 2 * 2 and then you leave the four atoms in the