Structures and nonlinear optical properties of lithium-adsorbed polycyclic π-conjugated pentacene systems

Abstract

Structures and nonlinear optical(NLO) properties of eleven new Li _n-P _m(n=1–5) species were investigated in detail with the help of ab initio computation, in which one to the maximum five Li atoms are doped over the polycyclic π-conjugated pentacene. These Li-doped pentacene systems exhibit large adsorption energies(ca. 107.0–141.3 kJ/mol) and considerable first hyperpolarizabilities(even up to 4.1×10⁴ a.u.), where the number of Li atoms, the doping site, and the distance between the neighboring Li atoms have important impacts on the β ₀ value. In the doped pentacene systems with less Li atoms(one or two), the improvement of β ₀ value can be attributed to the simple transfer of the charge from Li atom to pentacene. Differently, doped more Li atoms(three to five) can cause not only charge transfer but also excess electron, and this cooperation can endow the doped systems with the much larger first hyperpolarizabilities. These fascinating findings are advantageous for the design of new NLO materials based on the intriguing polycyclic π-conjugated systems.

Keywords

Alkali atom / Pentacene / The first hyperpolarizability / Charge transfer / Excess electron

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