NCBBH…HNa(H2O)n和CNBBH…HNa(H2O)n(n=1~5)结构与性质的理论研究

为了探索缺电子B-H键作为质子供体形成双氢键复合物的溶剂化效应,分别采用DFT-B3LYP/6-311++G**和CCSD(T)/6-311++G**方法对NCBBH…HNa和CNBBH…HNa及其水合物NCBBH…HNa(H2O)n和CNBBH…HNa(H2O)n(n=1~5)进行了结构优化和相互作用能计算,并利用AIM(atom in molecule)方法分析了H…H键特征,借助前线分子轨道理论探讨了水合物中双氢键形成H-H共价键的本质。结果表明:随着H2O分子数的增加,B-H键拉长,H…H距离缩短,双氢键由离子型向共价型过渡;当H2O分子数达到4时,双氢键相互作用能和NCBBH…HNa与水分子间的相互作用能分别达到-374.21和-306.50 kJ.mol-1,形成了H-H共价键;缺电子B-H键作为质子供体形成双氢键复合物的水合物析出H2的能力比FH…HLi(H2O)n弱。     

Design and experimental verification of a dual-band metamaterial filter

In this paper, we present the design, simulation, and experimental verification of a dual-band free-standing metamaterial filter operating in a frequency range of 1 THz–30 THz. The proposed structure consists of periodically arranged composite air holes, and exhibits two broad and flat transmission bands. To clarify the effects of the structural parameters on both resonant transmission bands, three sets of experiments are performed. The first resonant transmission band shows a shift towards higher frequency when the side width w_1 of the main air hole is increased. In contrast, the second resonant transmission band displays a shift towards lower frequency when the side width w_2 of the sub-holes is increased, while the first resonant transmission band is unchanged. The measured results indicate that these resonant bands can be modulated individually by simply optimizing the relevant structural parameters(w_1 or w_2) for the required band. In addition, these resonant bands merge into a single resonant band with a bandwidth of 7.7 THz when w_1 and w_2 are optimized simultaneously. The structure proposed in this paper adopts different resonant mechanisms for transmission at different frequencies and thus offers a method to achieve a dual-band and low-loss filter.