“School of Nano-Sciences”
Back to Papers HomeBack to Papers of School of Nano-Sciences
| Paper IPM / Nano-Sciences / 11725 |
|
||||
| Abstract: | |||||
|
We have performed density functional theory method to study the interaction of atomic and molecular oxygen with sodium nanoclusters. Metallic sodium clusters consisting of up to six sodium atoms have been considered, Nan (n = 2â6). Total energy, binding and adsorption energies, first and second difference of energies, dipole moment, and charge transfer have been reported. The values of the energies show an odd-even oscillation behavior as a function of the cluster size. We have systematically investigated the electronic properties, and the energy band gap between highest occupied and lowest unoccupied molecular orbital.
Download TeX format |
|||||
| back to top | |||||
