Density Functional Theory Calculations of Charge-Induced Spin Polarization in Pentacene
- Received Date: 2014-05-13
Abstract: Based on density functional theory (DFT) calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene (Pc). DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.
|Citation:||Jun-feng Ren, Yan-ru Zhang, Xiao-bo Yuan, Gui-chao Hu. Density Functional Theory Calculations of Charge-Induced Spin Polarization in Pentacene[J]. Chinese Journal of Chemical Physics , 2014, 27(5): 519-522. doi: 10.1063/1674-0068/27/05/519-522|