Hückel model of graphene π system. Generates energy diagram, structure file, and molecular orbital coefficients. Includes Jmol visualization.
A script for the application of Huckel method to a rectangular piece of graphene. In particular the script will ask the user to insert the number of rings on the x-axis and the number of rings on the y-axis. As output it will generate a molecular orbital diagram (that as the system grows in size tends to the continuum limit), an .xyz file with the geometry generated, a .txt file that contains: Energy of the MO wavefunction (as a linear combination of the pz orbitals on the carbon atoms, for the numeration see the .xyz file) some lines that can be copied and pasted on the Jmol CONSOLE to visualize the molecular orbital This is reported for each MO in increasing energy order.
Authors: Anna Kelmanson, Lorenzo Gramolini