论文信息 - Lithium mobility in complexes Li[Cn]1 (n = 5−21): PES analysis in different stationary points

Lithium mobility in complexes Li[Cn]1 (n = 5−21): PES analysis in different stationary points

The equilibrium geometries of the cylinder-like lithium hydrocarbon complexes Li[Cn]1 (n = 7–12) are calculated within Density Functional Theory(DFT) with PBE0 exchange-correlation potential. The 6-31 G* basis was set on carbon and lithium atoms while STO-3G one was chosen for hydrogens. The tendencies found for complexes with n = 7–12 gets broken and transforms to asymptotic behavior in range of n > 13. The large complexes possess the structure where lithium is placed at the carbon hexagon center area and close to C2v symmetry. Opposite, for n = 5–6 lithium is placed on the high symmetry axis of initial hydrocarbon. Several stationary points of complexes with n = 8–21, defined by lithium location under the hexagon center (1), under the CC bond center (2) and at the hydrocarbon skeleton center (3) were found. The migration barriers between stationary points (1)–(3) were estimated. The type (3) structures are distinctly higher of energy than (1) and (2), at that the difference is increased according to growing of n. The complexes with n < 13 are characterized by usual charge transfer from metal to hydrocarbon skeleton, for n ≥ 13 the molecular-like solution is occurred. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008

A. Scherbinin | A. Ermilov | A. Balashov

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