一、石墨烯
石墨烯是由sp2杂化的碳原子按等边六边形紧密排列的具有单原子厚度(0.35nm)的碳基二维晶体结构,厚度仅为0.35nm,键长为0.1421nm,根据石墨烯边缘碳链的不同,可以分为锯齿型和扶手椅型两个方向。
二、单层扶手椅型石墨烯
2.2、四原子晶胞
2.2.1 晶胞建模
晶胞1的设置:晶格常数为1.421,a1(3,0,0),a2(0,1.732,0),a3(0,0,2.357),basis1(0,0,0),basis2(0.333,0,0),basis3(0.5,0.5,0),basis4(0.833,0.5,0)
lattice custom 1.421 a1 3 0 0 a2 0 1.732 0 a3 0 0 2.357 &
basis 0 0 0 &
basis 0.333 0 0 &
basis 0.5 0.5 0 &
basis 0.833 0.5 0
晶胞2的设置:晶格常数为1.421,a1(3,0,0),a2(0,1.732,0),a3(0,0,2.357),basis1(0,0.5,0),basis2(0.333,0.5,0),basis3(0.5,0,0),basis4(0.833,0,0)
lattice custom 1.421 a1 3 0 0 a2 0 1.732 0 a3 0 0 2.357 &
basis 0 0.5 0 &
basis 0.333 0.5 0 &
basis 0.5 0 0 &
basis 0.833 0 0
晶胞3的设置:晶格常数为1.421,a1(3,0,0),a2(0,1.732,0),a3(0,0,2.357),basis1(0,0.5,0),basis2(0.167,0,0),basis3(0.5,0,0),basis4(0.667,0.5,0)
lattice custom 1.421 a1 3 0 0 a2 0 1.732 0 a3 0 0 2.357 &
basis 0 0.5 0 &
basis 0.167 0 0 &
basis 0.5 0 0 &
basis 0.667 0.5 0
晶胞4的设置:晶格常数为1.421,a1(3,0,0),a2(0,1.732,0),a3(0,0,2.357),basis1(0,0,0),basis2(0.167,0.5,0),basis3(0.5,0.5,0),basis4(0.667,0,0)
lattice custom 1.421 a1 3 0 0 a2 0 1.732 0 a3 0 0 2.357 &
basis 0 0 0 &
basis 0.167 0.5 0 &
basis 0.5 0.5 0 &
basis 0.667 0 0
2.2.2 晶胞图示
2.2.3 石墨烯模型
2.3、两原子晶胞
2.3.1 晶胞建模
晶胞5的设置:晶格常数为2.461(斜对角原子间距),a1(0.867,0.5,0),a2(1,0,0),a3(0,0,1.361),basis1(0,0,0),basis2(0.333,0.333,0)
lattice custom 2.461 a1 0.867 0.5 0 a2 0 1 0 a3 0 0 1.361 &
basis 0 0 0 &
basis 0.333 0.333 0
晶胞6的设置:晶格常数为2.461(斜对角原子间距),a1(0.867,- 0.5,0),a2(1,0,0),a3(0,0,1.361),basis1(0,0,0),basis2(0.333,0.667,0)
lattice custom 2.461 a1 0.867 -0.5 0 a2 0 1 0 a3 0 0 1.361 &
basis 0 0 0 &
basis 0.333 0.667 0
2.3.2 晶胞图示
2.3.3 石墨烯模型
三、单层锯齿型石墨烯
3.1、矩形晶胞
3.1.1 晶胞建模
晶胞7的设置:晶格常数为1.421,a1(1.732,0,0),a2(0,3,0),a3(0,0,2.357),basis1(0,0,0),basis2(0,0.333,0),basis3(0.5,0.5,0),basis4(0.5,0.833,0)
lattice custom 1.421 a1 1.732 0 0 a2 0 3 0 a3 0 0 2.357 &
basis 0 0 0 &
basis 0 0.333 0 &
basis 0.5 0.5 0 &
basis 0.5 0.833 0
晶胞8的设置:晶格常数为1.421,a1(1.732,0,0),a2(0,3,0),a3(0,0,2.357),basis1(0.5,0,0),basis2(0.5,0.333,0),basis3(0,0.5,0),basis4(0,0.833,0)
lattice custom 1.421 a1 1.732 0 0 a2 0 3 0 a3 0 0 2.357 &
basis 0.5 0 0 &
basis 0.5 0.333 0 &
basis 0 0.5 0 &
basis 0 0.833 0
晶胞9的设置:晶格常数为1.421,a1(1.732,0,0),a2(0,3,0),a3(0,0,2.357),basis1(0,0,0),basis2(0.167,0.5,0),basis3(0.5,0.5,0),basis4(0.667,0,0)
lattice custom 1.421 a1 1.732 0 0 a2 0 3 0 a3 0 0 2.357 &
basis 0 0 0 &
basis 0.5 0.167 0 &
basis 0.5 0.5 0 &
basis 0 0.667 0
晶胞10的设置:晶格常数为1.421,a1(1.732,0,0),a2(0,3,0),a3(0,0,2.357),basis1(0,0,0),basis2(0.167,0.5,0),basis3(0.5,0.5,0),basis4(0.667,0,0)
lattice custom 1.421 a1 1.732 0 0 a2 0 3 0 a3 0 0 2.357 &
basis 0.5 0 0 &
basis 0 0.167 0 &
basis 0 0.5 0 &
basis 0.5 0.667 0
3.1.2 晶胞图示
3.1.3 石墨烯模型
3.2、平行四边形晶胞
3.2.1 晶胞建模
晶胞11的设置:晶格常数为2.461(斜对角原子间距),a1(1,0,0),a2(0.5,0.867,0),a3(0,0,1.361),basis1(0,0,0),basis2(0.333,0.333,0)
lattice custom 2.461 a1 1 0 0 a2 0.5 0.867 0 a3 0 0 1.361 &
basis 0 0 0 &
basis 0.333 0.333 0
晶胞12的设置:晶格常数为2.461(斜对角原子间距),a1(1,0,0),a2(0.5,0.867,0),a3(0,0,1.361),basis1(0,0,0),basis2(0.667,0.333,0)
lattice custom 2.461 a1 1 0 0 a2 0.5 0.867 0 a3 0 0 1.361 &
basis 0 0 0 &
basis 0.333 0.333 0
3.2.2 晶胞图示
3.2.3 石墨烯模型
四、两层石墨烯晶胞
4.1、AA堆垛
4.1.1、晶胞建模
(1)直接在单层的基础上,将z方向改写为1即可。
region graphene block 0 ${xbox} 0 ${ybox} 0 1
(2)根据晶胞1设置:z方向长度向上取三层石墨烯高度,晶格常数为1.421,a1(3,0,0),a2(0,1.732,0),a3(0,0,2.357),basis1(0,0,0),basis2(0.333,0,0),basis3(0.5,0.5,0),basis4(0.833,0.5,0)
lattice custom 1.421 a1 3 0 0 a2 0 1.732 0 a3 0 0 3.357 &
basis 0 0 0 &
basis 0.333 0 0 &
basis 0.5 0.5 0 &
basis 0.833 0.5 0 &
basis 0 0 0.5 &
basis 0.333 0.5 0.5 &
basis 0.5 0.5 0.5 &
basis 0.833 0 0.5
4.1.2 石墨烯模型
4.2、AB堆垛
4.2.1 晶胞建模
(1)根据晶胞8设置:z方向长度向上取三层石墨烯高度,晶格常数为1.421,a1(3,0,0),a2(0,1.732,0),a3(0,0,2.357),basis1(0,0,0),basis2(0.333,0,0),basis3(0.5,0.5,0),basis4(0.833,0.5,0)
lattice custom 1.421 a1 3 0 0 a2 0 1.732 0 a3 0 0 4.715 &
basis 0 0 0 &
basis 0.333 0 0 &
basis 0.5 0.5 0 &
basis 0.833 0.5 0 &
basis 0 0 0.5 &
basis 0.167 0.5 0.5 &
basis 0.5 0.5 0.5 &
basis 0.667 0 0.5
4.2.2 石墨烯模型
五、完整代码
5.1 晶胞1
#-------------1、参数设置------------------
variable Lx equal 20
variable Ly equal 20
#variable Lz equal 0.8
#-------------2、单元大小------------------
variable x equal ${Lx} #x方向晶胞个数
variable y equal ${Ly} #y方向晶胞个数
#variable z equal ${Lz} #y方向晶胞个数
variable xbox equal round(v_x)
variable ybox equal round(v_y)
#variable zbox equal round(v_z)
#-------------3、初始化------------------
units metal
dimension 3
boundary p p p
neighbor 2.0 bin
neigh_modify every 10 delay 0 check yes
timestep 0.001
atom_style atomic
#-------------4、建模------------------
lattice custom 1.421 a1 3 0 0 a2 0 1.732 0 a3 0 0 2.357 &
basis 0 0 0 &
basis 0.333 0 0 &
basis 0.5 0.5 0 &
basis 0.833 0.5 0
region box block 0 ${xbox} 0 ${ybox} -5.0 5.0
create_box 1 box
region graphene block 0 ${xbox} 0 ${ybox} -0.1 0.1
create_atoms 1 region graphene
mass * 12.011150
write_data 01.lammpstrj
5.2 AA堆垛
#-------------1、参数设置------------------
variable Lx equal 20
variable Ly equal 20
variable Lz equal 0.8
#-------------2、单元大小------------------
variable x equal ${Lx} #x方向晶胞个数
variable y equal ${Ly} #y方向晶胞个数
variable z equal ${Lz} #y方向晶胞个数
variable xbox equal round(v_x)
variable ybox equal round(v_y)
variable zbox equal round(v_z)
#-------------3、初始化------------------
units metal
dimension 3
boundary p p p
neighbor 2.0 bin
neigh_modify every 10 delay 0 check yes
timestep 0.001
atom_style atomic
#-------------4、建模------------------
lattice custom 1.421 a1 3 0 0 a2 0 1.732 0 a3 0 0 3.357 &
basis 0 0 0 &
basis 0.333 0 0 &
basis 0.5 0.5 0 &
basis 0.833 0.5 0 &
basis 0 0 0.5 &
basis 0.333 0.5 0.5 &
basis 0.5 0.5 0.5 &
basis 0.833 0 0.5
region box block 0 ${xbox} 0 ${ybox} -5.0 5.0
create_box 1 box
region graphene block 0 ${xbox} 0 ${ybox} 0 ${zbox}
create_atoms 1 region graphene
mass * 12.011150
write_data AA.lammpstrj
若有问题,欢迎讨论