functionalize

Note

The functionalize command is only available if the program was built using the development version of CONAN. To do this, please reinstall CONAN with the following command. For more information please visit the GitHub page of CONAN.

pip install -e '.[dev]'

The functionalize command is used to place a specified number of functional groups on the structure. Functional groups are taken from the .xyz files in /current_version/build_modules/structure_lib/ and selected with the group argument. group=OH will search for a file named “OH.xyz” in the structure_lib/ directory and add its contents to the sheet. The number of groups can be set with the group_count argument. The groups will be placed randomly on the sheet. If the added groups should have a certain minimum distance from each other, an exclusion radius can be set with the exclusion_radius argument.

Example build:

CONAN-build: build type=graphene sheet_size=20.0 20.0
CONAN-build: functionalize group=OH group_count=20.0 exclusion_radius=2.0

will result in the following structure:

Defects

The defects command currently only creates holes in graphene or boron nitride sheets. For graphene the created pores are circular while for boron nitride the pores are triangular. The pore_size argument specifies the distance between the center of the pore and the edge in angstroms.

Example builds:

CONAN-build: build type=graphene
CONAN-build: defects pore_size=4.3

will result in the following structure:

CONAN-build: build type=boronnitride
CONAN-build: defects pore_size=1.0

will result in the following structure: