Density functional calculations of the polarizability and second-order hyperpolarizability of C{sub 50}Cl{sub 10}

Journal Article · Sat Jan 01 04:00:00 EST 2005 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.71.013202· OSTI ID:20650251

Yi, Yang; Fuhe, Wang; Yunsong, Zhou; Lanfeng, Yuan; Jinlong, Yang ^[1]

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1. 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, Journal Name: Physical Review. A Journal Issue: 1 Vol. 71; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
CHLORINE
DENSITY FUNCTIONAL METHOD
DISTRIBUTION
ELECTRONIC STRUCTURE
ELECTRONS
FULLERENES
MOLECULES
NONLINEAR PROBLEMS
POLARIZABILITY