Structural and electronic properties of 2,4,6-trinitrophenol (TNP)

2,4,6-Trinitrophenol (TNP) exists in two crystallographically independent molecules in the unit cell. We study the density of state (DOS), band structure (BS), atomic orbit projected density of state (PDOS) of TNP crystal using a cell containing 152 atoms. The structural parameters of two forms molecules in the bulk and the isolated molecule in a gaseous phase are compared, the band structure nearby the Fermi level, the total DOS and the PDOS of N, H, O, and C atomic orbit are presented. We show that the structure of TNP crystal possesses C-NO…HO-C intramolecular hydrogen-bonding by studying the PDOS graph of O and H atoms in the crystal.