In:
Journal of Applied Physics, AIP Publishing, Vol. 112, No. 11 ( 2012-12-01)
Abstract:
Metal-Mqx (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-Gaq3 investigated by using first-principle density functional theory (DFT) calculations and extended X-ray absorption fine structure (EXAFS) spectroscopy. First, the structures of Mn-Gaq3 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-Gaq3 is well obtained. We believe this method is also applicable to other metal-Mqx films.
Type of Medium:
Online Resource
ISSN:
0021-8979
,
1089-7550
Language:
English
Publisher:
AIP Publishing
Publication Date:
2012
detail.hit.zdb_id:
220641-9
detail.hit.zdb_id:
3112-4
detail.hit.zdb_id:
1476463-5
Permalink