NLO Property for the Multi Li-doped Chain Molecules H(HC=N-Li)nH(n=1-6) and Dependence of Chain Length

doi:10.7503/cjcu20130696

Abstract

Abstract:

The alkali-metal doped system with excess electron is a new kind of potential materials having large non-linear optical(NLO) response. The structures and properties of the multi Li-doped chain molecules H(HCN-Li)_nH(n=1-6) were reported in this paper. Interestingly, with the increasing of chain length n, two kinds of molecules emerge. For n=1 and 2, the Li-salt molecules are formed because the excess electron orbitals are unoccupied. But for n=3-6, excess electron orbitals are occupied and multi-Li electrides with wide-range excess electron cloud are formed. For the multi Li-doped chain system, the dependence on NLO properties is unordinary stepped increase, 2179, 2776(n=1, 2)<5492, 5487(n=3, 4)<15235, 15377(n=5, 6). It demonstrates that multi-Li doping can generate wide-range excess electron cloud and large NLO response. The new knowledge enriches the design ideas for NLO materials.

Key words: Doping effect, Electride, Hyperpolarizability, Chain length dependence

CLC Number:

O641

TrendMD:

BAI Yang, WANG Jia-Jun, ZHOU Zhong-Jun, LI Ying, WU Di, LI Zhi-Ru, SUN Chia-Chung. NLO Property for the Multi Li-doped Chain Molecules H(HC=N-Li)_nH(n=1-6) and Dependence of Chain Length[J]. Chem. J. Chinese Universities, 2013, 34(11): 2546.

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NLO Property for the Multi Li-doped Chain Molecules H(HC=N-Li)_nH(n=1-6) and Dependence of Chain Length

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