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Density Functional Theory Calculations of Charge-Induced Spin Polarization in Pentacene
Jun-feng Ren*,Yan-ru Zhang,Xiao-bo Yuan,Gui-chao Hu
Author NameAffiliationE-mail
Jun-feng Ren* College of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China renjf@sdnu.edu.cn 
Yan-ru Zhang College of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China  
Xiao-bo Yuan College of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China  
Gui-chao Hu College of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China  
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.
Key words:  Organic spintronics, Spontaneous spin polarization, Density functional theory, Pentacene
FundProject:
并五苯分子电荷注入导致自旋极化的密度泛函理论研究
任俊峰*,张燕如,原晓波,胡贵超
摘要:
用密度泛函理论研究了不带自旋的空穴注入并五苯后体系的自旋相关特性. 电荷注入后并五苯分子中存在自发自旋极化行为. 当注入电荷量达一定程度,分子磁矩随注入电荷量的增加呈线性增长,最大磁矩可达1 μB. 注入电荷和并五苯分子的相互作用导致分子体系结构发生变化,同时电荷密度分布及自旋密度分布也发生了变化. 注入电荷先填充自旋劈裂的碳原子pz轨道.
关键词:  有机自旋电子学,自发自旋极化,密度泛函理论,并五苯
DOI:10.1063/1674-0068/27/05/519-522
分类号: