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The calculated total density of states (DOS) for the DPAO molecule and partial density of states (PDOS) for O, N and C atoms. (The solid and dotted lines denote majority and minority spin, respectively. The Fermi levels are located at 0 eV.)

The calculated total density of states (DOS) for the DPAO molecule and partial density of states (PDOS) for O, N and C atoms. (The solid and dotted lines denote majority and minority spin, respectively. The Fermi levels are located at 0 eV.)

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Figure 1. 
Table 1 . Calculated magnetic moments (in m B ) for the atoms of DPAO.
Figure 2. Schematic drawing of a possible mechanism of intermolecular...
Figure 4. The calculated total density of states (DOS) for the DPAO...
Figure 5. Electronic bands of DPAO along selected symmetry lines within...
The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative
Article
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  • Aug 2007
Based on the generalized gradient approximation, full potential linearized augmented plane-wave calculations have been performed to study the electronic band structure and the ferromagnetic (FM) interactions of the 9,9-dipropyl-9,10-dihydroacridin-10-yloxyl (DPAO) organic radical. The total and partial density of states and the atomic spin magnetic...
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Context 1
... study the electronic structure and the magnetic properties of DPAO, the total density of states (DOS) of the molecule and the partial density of states (PDOS) of the 2p orbital of O, N and C were calculated, as shown in figure 4. As the DOS distribution near the Fermi level determines the magnetic properties, we concentrate our attention on the DOS in the vicinity of the Fermi level. ...
Context 2
... study the electronic structure and the magnetic properties of DPAO, the total density of states (DOS) of the molecule and the partial density of states (PDOS) of the 2p orbital of O, N and C were calculated, as shown in figure 4. As the DOS distribution near the Fermi level determines the magnetic properties, we concentrate our attention on the DOS in the vicinity of the Fermi level. From figure 4, it can be seen that the total DOS of the molecule and the PDOS of the atoms from À1 eV to the Fermi level are sharp peaks, which means that these bands are narrow and flat and the electrons are localized. In the vicinity of the Fermi level, the total DOS divides into the up-and down-spin electrons. ...
Context 3
... to the DOS distribution (for simplicity, we do not give the total DOS of other carbon atoms of the phenyl group, because their figures are similar to that of the given carbon atoms), we note that the spin-up and spin-down sub-bands mainly come from N and O atoms, with small contributions from the other C atoms, so the magnetic moment is mainly localized on the free radicals. Figure 4 also shows that the partial DOS of O 2p and N 2p orbitals have similar peaks and character, which means that there is hybridization between O 2p and N 2p orbitals. The unpaired electrons in DPAO are localized in the molecular orbital constituted primarily of the * (NO) orbital, which is formed from 2p () atomic orbital of N and O. ...

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