minimalSurfaceWire¶

minimalSurfaceWire(bulk_configuration, radius, direction, energy_100, energy_110, energy_111, cut_perpendicular)¶

Generate a nanowire by cutting the bulk along the direction.

Parameters:

bulk_configuration (BulkConfiguration) – The configuration to create the nanowire from.
radius (PhysicalQuantity of type length) – The radius of the wire.
direction (str) – The wire direction.
energy_100 (PhysicalQuantity of type energy) – The energy of the 100 plane.
energy_110 (PhysicalQuantity of type energy) – The energy of the 110 plane.
energy_111 (PhysicalQuantity of type energy) – The energy of the 111 plane.
cut_perpendicular (bool) – Only cut perpendicular to the wire direction.

Returns:

The nanowire.

Return type:

BulkConfiguration

Usage Examples¶

Create a Ag nanowire with a radius of 7.5 Angstrom in the (100) direction. Repeat the wire in the c-direction 8x to make the wire more visually obvious.

# --- Create the input configuration
# Set up lattice
lattice = FaceCenteredCubic(4.0857*Angstrom)

# Define elements
elements = [Silver]

# Define coordinates
fractional_coordinates = [[ 0.,  0.,  0.]]

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

# --- Create a nanowire ---
configuration = minimalSurfaceWire(
    bulk_configuration=bulk_configuration,
    radius=7.5 * Angstrom,
    direction='100',
    energy_100=1.0 * eV,
    energy_110=1.0 * eV,
    energy_111=1.0 * eV,
    cut_perpendicular=True
)

# Repeat the configuration in the c-direction
configuration = repeat(configuration, na=1, nb=1, nc=8, stack_systems=False)

minimalSurfaceWire_example.py

../../../_images/minimalSurfaceWire.png — Fig. 185 Example nanowire generated by minimalSurfaceWire. a) Cross-section, b) side-view, c) perspective.¶

Notes¶

The required input configuration must be a BulkConfiguration and have one of the following symmetries: Simple cubic, Face-centered cubic or Body-centered cubic.
Wire direction options: ‘100’, ‘110’, ‘111’