sknano.generators.PrimitiveCellGrapheneGenerator

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

N-layer graphene generator class using a primitive unit cell.

Parameters:

edge_length : float

Length of graphene edges in nanometers

basis : {list}, optional

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

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

layer_rotation_angles : list, optional

list of rotation angles for each layer in degrees if degrees is True (default), otherwise in radians. The list length must equal the number of layers.

layer_rotation_increment : float, optional

incremental layer rotation angle in degrees if degrees is True (default), otherwise in radians. Each subsequent layer will be rotated by layer_rotation_increment relative to the layer below it.

autogen : bool, optional

automatically generate unit cell and full structure

verbose : bool, optional

verbose output

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.
generate()	Generate the full structure coordinates.
generate_fname([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)