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- W2091424897 abstract "Abstract Geometry optimization of Na n (C 8 H 8 ) m (Na n (COT) m – 1,3,5,7 cyclooctatetraene, COT) cluster is carried out at the level of VWN employing generalized gradient approximations considering exchange-correlation correction. Geometry structures, total bonding energies, emission wavelengths as well as Mulliken atomic net populations are obtained. A stable geometry with a higher point symmetry is found for Na n (COT) m cluster. The theoretical results of bond lengths of C–C and C–H in Na n (COT) m cluster are in good agreement with the limited theoretical results. Our theoretical results of Mulliken atomic populations indicate that C 8 H 8 (COT) interacts with Na mainly by p-π, the electrons transfer from Na to C 8 H 8 and the interaction of Na and COT forms stable complexes." @default.
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- W2091424897 date "2000-07-01" @default.
- W2091424897 modified "2023-09-26" @default.
- W2091424897 title "Theoretical study on the sandwich clusters of Nan(COT)m by density functional method" @default.
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- W2091424897 doi "https://doi.org/10.1016/s0301-0104(00)00124-5" @default.
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