sknano.generators.GrapheneGenerator

class sknano.generators.GrapheneGenerator(*args, *, autogen=True, **kwargs)

N-layer graphene generator class.

Changed in version 0.3.11: GrapheneGenerator is now a sub-class of the ConventionalCellGrapheneGenerator class to maintain backwards compatibility and also includes 2 new classmethods: from_primitive_cell and from_conventional_cell.

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.

nlayers : int, optional

Number of graphene layers.

layer_spacing : float, optional

Distance between layers in Angstroms.

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

Stacking order of graphene layers

autogen : bool, optional

automatically generate unit cell and full structure

verbose : bool, optional

verbose output

Notes

The GrapheneGenerator class and its subclasses generate graphene with either an armchair or zigzag edge using a 4-atom conventional unit cell. If you want to generate graphene as an unrolled nanotube, see the UnrolledSWNTGenerator class.

See also

UnrolledSWNTGenerator

Examples

Start an interactive python or ipython session, then import the GrapheneGenerator class.

>>> from sknano.generators import GrapheneGenerator

Now generate a 20 nm AC x 1 nm ZZ graphene nano-ribbon.

>>> ACG = GrapheneGenerator(armchair_edge_length=20, zigzag_edge_length=1)

Save structure data in xyz format:

>>> ACG.save()

The rendered structure look like:

Now let’s generate a 20 nm ZZ x 1 nm AC graphene nano-ribbon.

>>> ZZG = GrapheneGenerator(armchair_edge_length=20, zigzag_edge_length=1)
>>> ZZG.save()

The rendered structure looks like:

Now generate 25 nm AC x 5 nm ZZ, 5 layer, AB-stacked graphene.

>>> ACG_5layers = GrapheneGenerator(armchair_edge_length=25,
...                                 zigzag_edge_length=5,
...                                 nlayers=5)
>>> ACG_5layers.save()

The rendered structure looks like:

Now generate single layer, 10 nm x 10 nm sheet of BN Graphene.

>>> BN_graphene = GrapheneGenerator(armchair_edge_length=10,
...                                 zigzag_edge_length=10,
...                                 basis=['B', 'N'])
>>> BN_graphene.save()

The rendered structure looks like:

Now, just because we can, generate a 5 nm x 5 nm sheet of Uranium-Einsteinium Graphene.

>>> UEs_graphene = GrapheneGenerator(armchair_edge_length=5,
...                                  zigzag_edge_length=5,
...                                  basis=['U', 'Es'])
>>> UEs_graphene.save()

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)
from_primitive_cell(**kwargs)
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)