High second-order NLO responses of dehydrogenated hydrogen cyanide borane(1) oligomers

Miroslav Medveď , Šimon Budzák , Ivan Černušák
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引用次数: 10

Abstract

Second-order non-linear optical (NLO) properties of dehydrogenated hydrogen cyanide borane(1) oligomers (up to dodecamers) are investigated by the Hartree–Fock, hybrid DFT (including long-range corrected functionals) and MP2 approaches. Due to one-dimensional extension of the systems the longitudinal component of the properties is addressed with focus on the electronic contributions. Direct and indirect electron correlation effects are evaluated at the MP2 level paying particular attention to the basis set effects. Unit-cell asymmetry and delocalization effects in the NLO responses are discussed in terms of the evolution of the bond-length alternation parameter, dipole moment and polarizability (reduced per unit cell) with the increasing chain length. It was found that suitable combination of the unit-cell asymmetry and electron delocalization leads to extremely large NLO response (MP2/6-311++G(d,p) value for the dodecamer is 43.7 × 103 a.u. per unit cell) what makes the conjugated BCN oligomers (if one takes into account their thermodynamic stability) a promising material for NLO applications.

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脱氢氰化氢硼烷(1)低聚物的高二阶NLO反应
采用Hartree-Fock、混合DFT(包括远程校正泛函)和MP2方法研究了脱氢氰化氢硼烷(1)低聚物(高达十二聚体)的二阶非线性光学(NLO)性质。由于系统的一维扩展,属性的纵向分量主要集中在电子贡献上。在MP2水平上评估直接和间接电子相关效应,特别注意基集效应。从键长交替参数、偶极矩和极化率随链长增加而变化的角度,讨论了NLO响应中的单胞不对称和离域效应。研究发现,单元胞不对称和电子离域的适当结合导致极大的NLO响应(MP2/6-311++十二聚体的G(d,p)值为43.7 × 103 a.u. /单元胞),这使得共轭BCN低聚物(如果考虑到它们的热力学稳定性)成为NLO应用的有前途的材料。
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