A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift

作者：Ma, Fang^*; Bai, Dongsheng; Xu, Hongliang

来源：Journal of Molecular Modeling, 2014, 20(12): 2532.

DOI：10.1007/s00894-014-2532-x

• First hyperpolarizability
• Lithium bond
• Non-linear optical
• Red-shift
• Transparence-efficiency

We present a theoretical investigation of the electric properties of two kinds of one-dimensional lithium bonded chains: (NC-Li)(n) and (NC-CC-Li)(n) (n=1-8). The resulting (NC-Li)(n) and (NC-CC-Li)(n) were found to exhibit enhanced first hyperpolarizabilities (beta(0)) with increasing n, and a slight change in the absorption maximum wavelength lambda(max) at the crucial transition. Comparing with (NC-Li)(n), (NC-CC-Li)(n) exhibited particularly drastically enhanced beta(0) values due to clearly enhanced coupled oscillators and double-degenerated charge transitions. beta(0) is known to be the microscopic origin of the second-order non-linear optical (NLO) property, and lambda(max) is an approximate measure of the transparency achievable, thus both are important indices of high-performance NLO molecules. Therefore, our investigations into one-dimensional lithium bond chains will be beneficial to understanding the relationship between beta(0) and lambda(max), thus aiding the design of one-dimensional NLO materials with excellent transparence-efficiency.

• 出版日期2014-12
• 单位淮北师范大学; 东北师范大学