Density functional calculations of the polarizability and second-order hyperpolarizability of C{sub 50}Cl{sub 10}
- Department of Physics, Capital Normal University, Beijing 100037 (China)
The electronic structures of the molecule C{sub 50}Cl{sub 10} are studied in the framework of density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) functional. The static polarizability {alpha} and second-order hyperpolarizability {gamma} are calculated by the use of a finite field approach. Both the average static polarizability (<{alpha}>=92.9 A{sup 3}) and the second hyperpolarizability (<{gamma}>=83.5x10{sup -36} esu) are larger than those of C{sub 60}. At the same time, the diagonal components of {alpha}, especially the {gamma} in the xy plane, which contains the Cl atoms, are much larger than those in the z direction. The reason is mainly from the distribution of {pi} electrons of the HOMO in the planes perpendicular to the z axis. We predict that C{sub 50}Cl{sub 10} and its derivatives should be promising nonlinear optical materials.
- OSTI ID:
- 20650251
- Journal Information:
- Physical Review. A, Vol. 71, Issue 1; Other Information: DOI: 10.1103/PhysRevA.71.013202; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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