Spin Polarization Properties of Na Doped Meridianal Tris（8-Hydroxyquinoline） Aluminum Studied by First Principles Calculations  

作　　者：REN Jun-Feng YUAN Xiao-Bo HU Gui-Chao 

机构地区：[1]College of Physics and Electronics, Shandong Normal University, Jinan 250014

出　　处：《Chinese Physics Letters》2014年第4期193-196,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 10904083 and 10904084, and Project of Shandong Provincial Higher Educational Science and Technology Program under Grant No J13LA05.

摘　　要：We theoretically investigate the electronic structure and spin polarization properties of Na-doped meridianal tris（S-hydroxyquinoline） aluminum （Alq3） by first principles calculations. It is found that the spin density is distributed mainly in the Alq3 part in the Alq3：Na complex. Electron charge transfer takes place from the Na atom to the Alq3 molecule, which induces asymmetric changing of the molecule bond lengths, thus the spin density distribution becomes asymmetric. Spin polarization of the complex originates from the preferable filling of the spin-split nitrogen and carbon p-orbitals because of the different bond length changes of the Aiq3 molecule upon Na doping.We theoretically investigate the electronic structure and spin polarization properties of Na-doped meridianal tris（S-hydroxyquinoline） aluminum （Alq3） by first principles calculations. It is found that the spin density is distributed mainly in the Alq3 part in the Alq3：Na complex. Electron charge transfer takes place from the Na atom to the Alq3 molecule, which induces asymmetric changing of the molecule bond lengths, thus the spin density distribution becomes asymmetric. Spin polarization of the complex originates from the preferable filling of the spin-split nitrogen and carbon p-orbitals because of the different bond length changes of the Aiq3 molecule upon Na doping.

分 类 号：O614.33[理学—无机化学] TM912[理学—化学]