The structure of Mn-doped tris(8-hydroxyquinoline)gallium by extended x-ray absorption fine structure spectroscopy and first principles calculations

Metal-Mq(x) (M = Al, Ga, Zn, Be, and Ca, x = 2 or 3) complexes play a key role in organic spintronics and organic optoelectronics. However, the accurate structure determination of these complexes has been a challenge for a long time. Here, we report the structure of Mn-Gaq(3) investigated by using first-principle density functional theory (DFT) calculations and extended X-ray absorption fine structure (EXAFS) spectroscopy. First, the structures of Mn-Gaq(3) were predicted by first-principle DFT calculations. Then, all reasonable structures achieved from the calculations were used to fit the EXAFS spectra. By this method, the structure of Mn-Gaq(3) is well obtained. We believe this method is also applicable to other metal-Mq(x) films. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4768841]