Contribution analysis of the van der Waals term on electronic structures of carbon related systems

Contribution of the van der Waals term in the electron densities and the band structures of covalent bonding one-dimensional networks are studied. Calculations are performed with self-consistently implemented nonlocal van der Waals density functional (vdW-DF) into a first principle program. Results indicate that the contribution of the van der Waals term on band structures qualitatively depends on the bonding types, whether π orbitals are included or not in calculated systems.

► Contribution of van der Waals (vdW) interaction on polymer systems are analyzed. ► Two methods, GGA and vdW density functional (vdW-DF), are compared. ► vdW-DF is self-consistently implemented into ab initio program to analyze electronic structures. ► Contributions of vdW term qualitatively differ depending on the bonding structure.