Hello, everyone.
I want to constuct zigzag graphene electrodes with differents width, left width=8, right width=12.
Because the width of the graphene nano ribbon in central region is different, left width=8, right width=12.
The steps are as follows
1） I constructed identical electrodes with width=12
2） Then I edited the script file. I wrote left and right eletrodes separately, including the electrode_cell, elements, coordinates
I want to delete 4 carbon atoms of the left electrodes at two ends of X axis.
Here, one problem occurred. Both the left electrode and right electrode shift down along X axis.
Although I did not edit the right electrode.
Moreover, the electrodes can not match the surface atoms.
I do not understand. Why? How to construct this type of electrodes?
Thanks a lot.
The following is part of the script file.
left_electrode_elements = [Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon,
Hydrogen]
left_electrode_coordinates = [[ 16.81142998, 15. , 1.84575129],
..........
[ 28.56888008, 15. , 0.61525041]]*Angstrom
right_electrode_elements = [Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Hydrogen, Hydrogen]
right_electrode_coordinates = [[ 16.10099983, 15. , 0.61525041],
.................
[ 28.56888008, 15. , 0.61525041]]*Angstrom
left_electrode_cell = [[ 43.56888 , 0. , 0. ],
[ 0. , 43.56888 , 0. ],
[ 0. , 0. , 2.46100171]]*Angstrom
right_electrode_cell = [[ 43.56888 , 0. , 0. ],
[ 0. , 43.56888 , 0. ],
[ 0. , 0. , 2.46100171]]*Angstrom
# Set up electrodes
left_electrode_configuration = PeriodicAtomConfiguration(
left_electrode_cell,
left_electrode_elements,
left_electrode_coordinates
)
right_electrode_configuration = PeriodicAtomConfiguration(
right_electrode_cell,
right_electrode_elements,
right_electrode_coordinates
)
# Set up two-probe configuration
twoprobe_configuration = TwoProbeConfiguration(
(left_electrode_configuration,right_electrode_configuration),
scattering_elements,
scattering_coordinates,
electrode_repetitions=[[1,1],[1,1]],
equivalent_atoms=([0,0],[1,130])
