The H4 polymer
In this section you will calculate the wavefunction
and the band structure
for the hydrogen polymer with 4 atoms in the periodic cell, H4.
Exercise 1: Start DLVisualize,
run a CRYSTAL calculation for the H4 polymer:
Exercise 2: Run a CRYSTAL properties calculation
of the band structure for the H4 polymer.
In the CRYSTAL Bands panel, type the coordinates of the
(note that the coordinates are expressed in unit of
the reciprocal lattice vector):
- How many bands are visualised in the band structure?
- What are the differences between the current band structure
and the one
obtained for the H polymer?
- Draw the bonding and the anti-bonding combination for each band.