Interaction of furan molecule and zirconium atom and its clusters: Density functional study

In this study, molecular and electronic structures of the systems formed by zirconium "Zr" atom and zirconium clusters "Zrn (n=2-5)" and Furan molecule were investigated theoretically based on density function theory. For the resulting structures, energy values, three dimensional geometries, dipole moments, bond lengths, bond angles, IR vibration frequencies, Mulliken atomic charge densities, HOMO (highest filled molecular orbital) and LUMO (lowest empty molecular orbital) were calculated in detail and presented. In addition, LUMO, HOMO, HOMO-1 and HOMO-2 molecular orbitals were shown together with energy values. It has been determined that the planarity of the ring structure is not preserved when the cluster plane and furan's ring plane are parallel to each other. On the other hand, LUMO, HOMO, HOMO-1 and HOMO-2 molecular orbitals were observed on the clusters in other Furan-Zrn (n = 2-5) systems.