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
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

Density Functional Theory Calculations of Charge-Induced Spin Polarization in Pentacene

doi: 10.1063/1674-0068/27/05/519-522
Funds:  This work was supported by the National Natural Science Foundation of China (No.10904083 and No.10904084), the Project of Shandong Provincial Higher Educational Science and Technology Program (No.J13LA05), and the Excellent Young Scholars Research Fund of Shandong Normal University.
  • Received Date: 2014-05-13
  • 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.
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Density Functional Theory Calculations of Charge-Induced Spin Polarization in Pentacene

doi: 10.1063/1674-0068/27/05/519-522
Funds:  This work was supported by the National Natural Science Foundation of China (No.10904083 and No.10904084), the Project of Shandong Provincial Higher Educational Science and Technology Program (No.J13LA05), and the Excellent Young Scholars Research Fund of Shandong Normal University.

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.

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
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

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