Abstract
Lithium salt of substituted nanotube is suggested as a new kind of nonlinear optical (NLO) material. It is found that the combination of the lithiation effect and the donor substitution effect can greatly enhance the static first hyperpolarizability ( β 0). Specially, the unusual donor – acceptor(nanotube) – donor system Li–NT(6,0)–(NH 2) 2 has considerable β 0 to be 6.8 × 10 5 au, due to its small transition energy and large transition moment. Further, the relationships between β 0 and the number of Li atoms m and the substituents R for Li m –NT(6,0)–( R) 2 ( m = 1, 6 and R = –CN, –NH 2) systems are explored.
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