sknano.generators.BilayerGrapheneGenerator

class sknano.generators.BilayerGrapheneGenerator(**kwargs)

Bilayer graphene structure generator class.

Parameters:

armchair_edge_length : float, optional

Length of armchair edge in nanometers

New in version 0.3.10.

zigzag_edge_length : float, optional

Length of zigzag edge in nanometers

New in version 0.3.10.

length : float, optional

Length of armchair edge in nanometers

Deprecated since version 0.3.10: Use armchair_edge_length instead

width : float, optional

Width of graphene sheet in nanometers

Deprecated since version 0.3.10: Use zigzag_edge_length instead

edge : {‘AC’, ‘armchair’, ‘ZZ’, ‘zigzag’}, optional

ArmChair or ZigZag edge along the length of the sheet.

Deprecated since version 0.3.10: No longer used!

basis : {list}, optional

List of strs of element symbols or atomic number of the two atom basis (default: [‘C’, ‘C’])

New in version 0.3.10.

element1, element2 : {str, int}, optional

Element symbol or atomic number of basis Atom 1 and 2

Deprecated since version 0.3.10: Use basis instead

bond : float, optional

bond length between nearest-neighbor atoms in Angstroms.

layer_spacing : float, optional

Distance between layers in Angstroms.

stacking_order : {‘AA’, ‘AB’}, optional

Stacking order of graphene layers

layer_rotation_angle : {None, float}, optional

Rotation angle of second layer specified in degrees. If specified in degrees, then you must set degrees=True

degrees : bool, optional

The layer_rotation_angle is specified in degrees and needs to be converted to radians.

autogen : bool, optional

if True, automatically generate unit cell and full structure

verbose : bool, optional

verbose output

Examples

Import the BilayerGrapheneGenerator class

>>> from sknano.generators import BilayerGrapheneGenerator

Generate 10 nm wide by 1 nm long AB stacked bilayer-graphene:

>>> blg = BilayerGrapheneGenerator(armchair_edge_length=10,
...                                zigzag_edge_length=1)

Save structure data in xyz format:

>>> blg.save()

The rendered structure looks like (after rotating 90 degrees so that it better fits the page):

Now generate bilayer-graphene with top layer rotated by 45 degrees.

>>> rotated_bilayer = BilayerGrapheneGenerator(armchair_edge_length=10,
...                                            zigzag_edge_length=10,
...                                            layer_rotation_angle=45,
...                                            degrees=True)
>>> rotated_bilayer.save(fname='rotated_bilayer.xyz')

The rendered structure looks like:

Now generate BN bilayer-graphene with top layer rotated 45 degrees.

>>> rotated_BN_bilayer = BilayerGrapheneGenerator(armchair_edge_length=10,
...                                               zigzag_edge_length=10,
...                                               basis=['B', 'N'],
...                                               layer_rotation_angle=45,
...                                               degrees=True)
>>> rotated_BN_bilayer.save(fname='BN_bilayer_rotated_45deg.xyz')

The rendered structure looks like:

Attributes

N	Number of graphene unit cells.
Natoms	Total number of atoms.
Natoms_per_layer	Number of atoms per layer.
Natoms_per_unit_cell	Number of atoms per unit cell.
area	Total area of graphene supercell.
atoms	Structure StructureAtoms.
basis	NanoStructureBase basis atoms.
crystal_cell	Structure CrystalCell.
element1	Basis element 1
element2	Basis element 2
fmtstr	Format string.
lattice	Structure Crystal3DLattice.
n1
n2
r1
r2
scaling_matrix	CrystalCell.scaling_matrix.
structure	Pointer to self.
structure_data	Alias for BaseStructureMixin.structure.
unit_cell	Structure UnitCell.
vdw_distance	van der Waals distance.
vdw_radius	van der Waals radius

Methods

clear()	Clear list of BaseStructureMixin.atoms.
from_conventional_cell(**kwargs)	See the ConventionalCellGraphene structure class documentation.
from_primitive_cell(**kwargs)	See the PrimitiveCellGraphene structure class documentation.
generate()	Generate the full structure coordinates.
generate_fname([armchair_edge_length, ...])
make_supercell(scaling_matrix[, wrap_coords])	Make supercell.
read_data(*args, **kwargs)
read_dump(*args, **kwargs)
read_xyz(*args, **kwargs)
rotate(**kwargs)	Rotate crystal cell lattice, basis, and unit cell.
save([fname])	Save structure data.
todict()
transform_lattice(scaling_matrix[, ...])
translate(t[, fix_anchor_points])	Translate crystal cell basis.
write_data(**kwargs)
write_dump(**kwargs)
write_xyz(**kwargs)