Data for: Molecular Aharonov-Bohm Interferometers Based on Porphyrin Nanorings

The directories in this dataset contain:

./cpnxyz files: Optimized geometries of the c-PN porphyrin nanorings using the GFN1-xTB method in the absence of a magnetic field. txt files: Orbital energies of the c-PN porphyrin nanorings relative to its HOMO-LUMO gap center in the absence of a magnetic field calculated using the GFN1-xTB-M1 method where first number in each line is the magnetic field strength (Tesla) and the remaining numbers are the orbital energies (eV).

./cpn_flatxyz files: Optimized geometries of the flattened c-PN porphyrin nanorings using the GFN1-xTB method in the absence of a magnetic field. txt files: Orbital energies of the flattened c-PN porphyrin nanorings relative to its HOMO-LUMO gap center in the absence of a magnetic field calculated using the GFN1-xTB-M1 method where the first number in each line is the magnetic field strength (Tesla) and the remaining numbers are the orbital energies (eV).

./currenttxt files: The calculated current as a function of the external magnetic field for the specified Fermi transport windows and electronic temperatures where the first number in each line is the magnetic field strength (Tesla) and the second number is the current (micro Amps).

./finite_junctionxyz files: Optimized geometries of the finite junction model using the GFN1-xTB method in the absence of a magnetic field. txt files: Orbital energies of the finite junction model relative to the HOMO-LUMO gap center of the c-P10 nanoring in the absence of a magnetic field calculated using the GFN1-xTB-M1 method where the first number in each line is the magnetic field strength (Tesla) and the remaining numbers are the orbital energies (eV).

./fpnxyz files: Optimized geometries of the f-PN porphyrin nanobelts using the GFN1-xTB method in the absence of a magnetic field. txt files: Orbital energies of the f-PN porphyrin nanobelts relative to its HOMO-LUMO gap center in the absence of a magnetic field calculated using the GFN1-xTB-M1 method where the first number in each line is the magnetic field strength (Tesla) and the remaining numbers are the orbital energies (eV).

./transmissiontxt files: The transmission function calculation results using the NEGF+GFN1-xTB-M1 method for a number of field strengths and biased electron densities where the 1st, 2nd and 3rd numbers in each line are the energy (Hartree) relative to the HOMO-LUMO gap center of the c-P10 nanoring in the absence of a magnetic field, transmission probability, and density of states.

./transmission_homo-1txt files: The transmission function calculation results using the NEGF+GFN1-xTB-M1 method for energies around the HOMO-1 and HOMO-2 peaks for a number of field strengths where the 1st, 2nd and 3rd numbers in each line are the energy (Hartree) relative to the HOMO-LUMO gap center of the c-P10 nanoring in the absence of a magnetic field, transmission probability, and density of states.