build

The build command is used to build the initial structure. The type of generated structure is controlled using the type argument. Currently available structures:

  • graphene (creates a 2D-graphene sheet)

  • boronnitride (creates a 2D-boronnitride sheet)

  • cnt (creates a carbon nanotube)

  • pore (creates a pore)

Depending on which structure is created, different arguments and commands for further customization are available.

Graphene sheet

sheet_size

the sheet_size arg sets the dimensions of the sheet in Angstrom. the arg requires two floating point values seperate by a whitespace. example: sheet_size=40.0 40.0. The default is sheet_size=20.0 20.0. Keep in mind that the actual sheet size will be lower, since it is determined by the bond_length. The supplied value represents an upper bound to the size and CONAN will attempt to create the largest possible sheet that fits into these bounds.

bond_length

the bond_length arg sets the length of the C-C bonds of the sheet. The arg accepts a single floating point value. example: bond_length=1.55. The default is bond_length=1.42.

example build:

CONAN-build: build type=graphene sheet_size=40.0 40.0

will yield the following structure:

Graphene

Boronnitride sheet

sheet_size

the sheet_size arg sets the dimensions of the sheet in Angstrom. the arg requires two floating point values seperate by a whitespace. example: sheet_size=40.0 40.0. The default is sheet_size=20.0 20.0. Keep in mind that the actual sheet size will be lower, since it is determined by the bond_length. The supplied value represents an upper bound to the size and CONAN will attempt to create the largest possible sheet that fits into these bounds.

bond_length

the bond_length arg sets the length of the C-C bonds of the sheet. The arg accepts a single floating point value. example: bond_length=1.55. The default is bond_length=1.42.

example build:

CONAN-build: build type=boronnitride sheet_size=40.0 40.0

will yield the following structure:

Boronnitride

Carbon Nanotube

bond_length

the bond_length arg sets the length of the C-C bonds. The arg accepts a single floating point value. example: bond_length=1.55. The default is bond_length=1.42.

tube_length

specifies the length of the tube in angstrom. The arg accepts a single floating point value. example: tube_length=10.0 for a 10 Angstrom long tube.

tube_size

specifies the width of the tube. The arg accepts a single integer m and creates a carbon nanotube with the standard cnt nomenclature cnt(m,m). example: tube_size=8

armchair/zigzag

The conformation of the carbon nanotube can be controlled by either supplying “armchair” or “zigzag” as a keyword.

example build:

CONAN-build: build type=cnt tube_size=8 tube_length=10.0 zigzag

will yield the following structure:

Carbon Nanotube

Pore

Nanopores are built from two graphene sheets and a nanotube.

bond_length

the bond_length arg sets the length of the C-C bonds. The arg accepts a single floating point value. example: bond_length=1.55. The default is bond_length=1.42.

tube_length

specifies the length of the tube in angstrom. The arg accepts a single floating point value. example: tube_length=10.0 for a 10 Angstrom long tube.

tube_size

specifies the width of the tube. The arg accepts a single integer m and creates a carbon nanotube with the standard cnt nomenclature cnt(m,m). example: tube_length=8

armchair/zigzag

The conformation of the carbon nanotube can be controlled by either supplying “armchair” or “zigzag” as a keyword.

example build:

CONAN-build: build type=pore tube_size=8 tube_length=10.0 zigzag

will yield the following structure:

Carbon Nanotube