Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure

Article

关键词: CORRELATION-ENERGY;    SUPERCONDUCTIVITY;    ANTHRACENE;    DENSITY;   

DOI  :  10.1103/PhysRevB.85.165102

来源: SCIE

【 摘 要 】

The appearance of ferromagnetic correlations among pi electrons of phenanthrene (C14H10) molecules in the herringbone structure is proven for K doped clusters both by ab initio quantum-chemistry calculations and by the direct solution of the many-body Pariser-Parr-Pople Hamiltonian. Magnetic ground states are predicted for one or three additional electrons per phenanthrene molecule. These results are a consequence of the small overlap between the lowest unoccupied molecular orbitals (and lowest unoccupied molecular orbitals + 1) of neutral neighboring phenanthrene molecules, which makes the gain in energy by delocalization similar to the corresponding increase due to the Coulomb interaction.

【 授权许可】

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