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[C20H34F12N4P2], triclinic, P1‾ $P\overline{1}$ (no. 2), a = 8.4322(10) Å, b = 13.6360(16) Å, c = 13.8381(16) Å, α = 89.9960(10)°, β = 105.5320(10)°, γ = 90.0150(10)°, V = 1533.0(3) Å3, Z = 2, Rgt (F) = 0.0613, wRref (F 2) = 0.1966, T = 296(2) K.

C17H13F4NO4, monoclinic, P21/n (no. 14), a = 5.470(4) Å, b = 26.141(17) Å, c = 11.689(8) Å, β = 90.01°, V = 1671.3(19) Å3, Z = 4, Rgt${R}_{\mathit{gt}}$ (F) = 0.0612, wRref$w{R}_{\mathit{ref}}$ (F2) = 0.1650, T = 296(2) K.

C10H14F6N2P, orthorhombic, Pbca (no. 61), a = 9.5929(10) Å, b = 15.9201(16) Å, c = 17.8640(19) Å, V = 2728.2(5) Å3, Z = 8, Rgt(F) = 0.0587, wRref(F2) = 0.1735, T = 296(2) K.

C13H16O6, monoclinic, P21/c (no. 14), a = 12.180(3) Å, b = 13.813(4) Å, c = 7.842(2) Å, β = 93.917(4)°, V = 1316.2(6) Å3, Z = 4, Rgt(F) = 0.0442, wRref(F2) = 0.1375, T = 296(2) K.

C16H12ClFO5, monclinic, P21/c (no. 14), a = 14.7536(6) Å, b = 7.8281(3) Å, c = 14.0501(7) Å, β = 111.174(5)° $111.174(5){}^{\circ}$ , V = 1513.13(12) Å3, Z = 4, R gt(F) = 0.0367, wR ref(F 2) = 0.0865, T = 296(2) K.

[C10H11N2+, PF6−], triclinic, P1‾$P\overline{1}$ (no. 2), a = 8.9854(3) Å, b = 9.1004(3) Å, c = 9.2312(3) Å, α = 66.667(3)°, β = 74.875(3)°, γ = 74.024(3)°, V = 656.40(4) Å3, Z = 2, Rgt(F) = 0.0513, wRref(F2) = 0.1515, T = 296(2) K.

C9H11BrNiO8, monoclinic, P21/c (no. 14), a = 8.5077(16) Å, b = 6.7688(13) Å, c = 22.459(4) Å, β = 98.188(2)°, V = 1280.2(4) Å3, Z = 4, Rgt(F) = 0.0256, wRref(F2) = 0.0585, T = 296(2) K.

C9H14F12N4P2, monoclinic, P21/m (no. 11), a = 5.8968(9) Å, b = 11.5554(18) Å, c = 12.994(2) Å, β = 94.577(2)°, V = 882.6(2) Å3, Z = 2, Rgt(F) = 0.0676, wRref(F2) = 0.2020, T = 296(2) K.

C11H12O5, orthorhombic, P212121 (no. 19), a = 5.5523(7) Å, b = 12.7610(17) Å, c = 15.374(2) Å, V = 1089.3(2) Å3, Z = 4, R gt(F) = 0.0273, wR ref(F 2) = 0.0787, T = 296(2) K.

C32H56F24N8P4, triclinic, P1‾$P‾{1}$ (no. 2), a = 8.6769(13) Å, b = 9.8858(14) Å, c = 14.510(2) Å, α = 102.564(2)°, β = 94.461(3)°, γ = 92.152(3)°, V = 81.710(2) Å3, Z = 1, Rgt(F) = 0.0692, wRref(F2) = 0.2245, T = 296(2) K.

C26H21Cl2F3N4O, monoclinic, Pc (no. 7), a = 21.218(6) Å, b = 5.9599(16) Å, c = 9.439(3) Å, β = 99.295(3)°, V = 1177.9(5) Å3, Z = 2, Rgt(F) = 0.0471, wRref(F2) = 0.1282, T = 296(2) K.

C12H14O6, orthorhombic, Pbca (no. 61), a = 18.0207(13) Å, b = 7.6885(5) Å, c = 18.2326(13) Å, V = 2526.2(3) Å3, Z = 8, Rgt(F) = 0.0411, wRref(F2) = 0.1214, T = 296(2) K.

C18H24F12N4P2, monoclinic, P21/n (no. 14), a = 8.3185(9) Å, b = 21.883(2) Å, c = 13.4345(15) Å, β = 103.4730(10)°, V = 2378.3(5) Å3, Z = 4, Rgt(F) = 0.0531, wRref(F2) = 0.1424, T = 296(2) K.

C12H20ClN3O, monoclinic, C2/c (no. 15), a = 27.228(5) Å, b = 11.380(2) Å, c = 9.3775(16) Å, β = 95.733(2)°, V = 2891.1(9) Å3, Z = 8, Rgt(F) = 0.0372, wRref(F2) = 0.1058, T = 296(2) K.

C14H16O5, triclinic, P1‾$‾{1}$ (no. 2), a = 8.5293(8) Å, b = 11.5626(11) Å, c = 14.2196(13) Å, α = 88.888(10)°, β = 74.988(10)°, γ = 87.556(10)°, V = 1353.2(2) Å3, Z = 4, Rgt(F) = 0.0430, wRref(F2) = 0.1202, T = 296(2) K.

C16H18CdN4O8, monoclinic, P21/c (no. 14), a = 6.2751(4) Å, b = 21.7902(13) Å, c = 13.3401(8) Å, β = 90.793(1)°, V = 1823.89(19) Å3, Z = 4, Rgt(F) = 0.0252, wRref(F2) = 0.0603, T = 296(2) K.

C18H20F12N4P2, monoclinic, P21/n (no. 14), a = 8.3185(9) Å, b = 21.883(2) Å, c = 13.4345(15) Å, β = 103.4730(10)°, V = 2378.3(5) Å3, Z = 4, Rgt(F) = 0.0470, wRref(F2) = 0.1305, T = 296(2) K.

C18H16O8, monoclinic, P21/c (no. 14), a = 5.3210(8) Å, b = 5.1825(8) Å, c = 29.598(5) Å, β = 93.875(2)°, V = 814.3(2) Å3, Z = 2, Rgt(F) = 0.0340, wRref(F2) = 0.1011, T = 296(2) K.

C18H12ClF2NO4, monoclinic, P21/c (no. 14), a = 13.544(5) Å, b = 9.344(3) Å, c = 13.545(5) Å, β = 109.86°, V = 1612.4(10) Å3, Z = 4, Rgt(F) = 0.0393, wRref(F2) = 0.1058, T = 296(2) K.

C22H20N4O, monoclinic, P21/n (no. 14), a = 11.1861(14) Å, b = 8.1418(10) Å, c = 20.461(3) Å, β = 97.433(1)°, V = 1847.8(4) Å3, Z = 4, Rgt(F) = 0.0357, wRref(F2) = 0.1002, T = 296(2) K.

C11H18F12N4P2, monoclinic, P21/c (no. 14), a = 14.975(3) Å, b = 9.897(2) Å, c = 13.525(3) Å, β = 105.507(3)°, V = 1931.5(7) Å3, Z = 4, Rgt(F) = 0.0590, wRref(F2) = 0.1843, T = 296(2) K.

C20H24O10, orthorhombic, P212121 (no. 19), a = 6.3728(6) Å, b = 14.3835(14) Å, c = 20.453(2) Å, V = 1874.8(3) Å3, Z = 4, Rgt(F) = 0.0272, wRref(F2) = 0.0558, T = 296(2) K.

Planar, nanopillar and Al nanosphere structure AlGaN-based deep-ultraviolet light-emitting diodes (DUV-LEDs) were numerically investigated via a three-dimensional finite difference time domain (3D FDTD) method. The three types of DUV-LEDs were compared and analyzed in terms of light extraction efficiency (LEE), Purcell factor (FP) and modulation bandwidth. The results showed that nanopillar structure DUV-LEDs with optimal nanopillar height, width and spacing can enhance transverse electric (TE)-polarized LEE to 39.7% and transverse magnetic (TM)-polarized LEE to 4.4%. The remarkable improvement was mainly due to the increased scattering effect, decreased absorption of the p-GaN layer and total internal reflection (TIR) effect. After adopting the Al nanospheres, the TE-polarized modulation bandwidth was increased by 71 MHz and the TM-polarized LEE was enhanced approximately 4.3-fold as compared to the nanopillar LED structure, while the Al nanosphere diameter was 120 nm. The reasons for promotion are mainly attributed to the coupling behavior of diploe and localized surface plasmon induced by Al nanospheres. The designed structures provide a meaningful solution for realization of high-efficiency DUV-LEDs.

C8H13F6N2O2P, monoclinic, P21/c (no. 14), a = 9.0228(12) Å, b = 13.6501(18) Å, c = 11.2771(15) Å, β = 112.904(1)°, V = 1279.4(3) Å3, Z = 4, Rgt(F) = 0.0773, wRref(F2) = 0.2385, T = 296(2) K.

C16H28N4 2(F6P), monoclinic, P21/n (no. 14), a = 8.7921(12) Å, b = 16.173(2) Å, c = 9.1376(12) Å, β = 111.13(10)°, V = 1211.1(3) Å3, Z = 2, Rgt(F) = 0.0475, wRref(F2) = 0.1262, T = 296(2) K.

C12H20F12N4P2, monoclinic, P21/c (no. 14), a = 7.012(2) Å, b = 15.507(5) Å, c = 10.398(2) Å, β = 118.945(15)°, Z = 2, V = 989.4(5) Å3, Rgt(F) = 0.0526, wRref(F2) = 0.1537, T = 296(2) K.

C60H74CdCl6N12O4, triclinic, P1̄ (no. 2), a = 9.1036(18) Å, b = 13.197(3) Å, c = 15.035(3) Å, α = 93.716(2)°, β = 99.904(2)°, γ = 104.928(2)°, V = 1708.0(6) Å3, Z = 2, Rgt(F) = 0.0258, wRref(F2) = 0.0684, T = 296(2) K.

The hydrogen-disordered structure of ice, Ic, makes it difficult to analyze the vibrational normal modes in the far-infrared region (i.e., the molecular translation band). To clarify the origin of the energy-splitting of hydrogen bond vibrations in this area, a 64-molecule supercell was constructed and calculated using first-principles density functional theory. The results were in good agreement with inelastic neutron scattering experiments and our previous study of a hydrogen-ordered ice Ic model. Assisted by analytic equations, we concluded that the origin of the two hydrogen bond peaks in real ice Ic is consistent with that of hydrogen-ordered ice Ic: the peaks originate from two kinds of normal mode vibration. We categorize the four peaks in the far-infrared region recorded from inelastic neutron scattering experiments as the acoustic peak, the superposition peak, the two-hydrogen bond peak and the four-hydrogen bond peak. We conclude that the existence of two intrinsic hydrogen bond vibration modes represents a general rule among the ice family, except ice X.

It was reported that a scanning tunneling microscopy (STM) study observed the adsorption geometry of a water monomer and a tetramer on NaCl(100) film. Based on first-principles density functional theory (DFT), the adsorption behavior of water on the NaCl surface was simulated with CASTEP code. The results showed that the water monomer almost lay on the NaCl(001) surface with one O–H bond tilted slightly downward. This was quite different from the STM observations. In fact, the experimental observation was influenced by the Au(111) substrate, which showed an upright form. A recent report on observations of two-dimensional ice structure on Au(111) substrate verified our simulations. However, the water tetramer formed a stable quadrate structure on the surface, which was consistent with observation. The intermolecular hydrogen bonds present more strength than surface adsorption. The simulations presented a clearer picture than experimental observations.

[C16H22BrNO10], orthorhombic, P212121 (no. 19), a = 9.7453(13) Å, b = 9.9023(13) Å, c = 21.885(3) Å, V = 2111.9(5) Å3, Z = 4, Rgt(F) = 0.0357, wRref(F2) = 0.0981, T = 296(2) K.

C13H22F12N4P2, monoclinic, P21/c, a = 12.9171(13) Å, b = 13.3953(13) Å, c = 12.5808(12) Å, β = 97.766(1)°, V = 2156.9(4) Å3, Z = 4,Rgt(F) = 0.0583, wRref(F2) = 0.1557, T = 296(2) K.

C14H14Cl2N3OS, monoclinic, P21/n (no. 14), a = 9.9215(8) Å, b = 9.5992(7) Å, c = 16.5801(13) Å, β = 92.702(1)°, V = 1577.3(2) Å3, Z = 4, Rgt(F) = 0.0323, wRref(F2) = 0.0918, T = 296 K.

[C15H6Cl6O4], monoclinic, Cc (no. 9), a = 12.0980(11) Å, b = 10.0628(9) Å, c = 15.1518(14) Å, β = 104.231(1)°, V = 1788.0(3) Å3, Z = 4, Rgt(F) = 0.0214, wRref(F2) = 0.0568, T = 296(2) K.

C10H10O4, monoclinic, C2/c (no. 15), a = 25.400(4) Å, b = 5.9738(10) Å, c = 12.746(2) Å, β = 94.318(2)°, V = 1928.5(6) Å3, Z = 8, Rgt(F) = 0.0434, wRref(F2) = 0.1276, T = 296(2) K.

C15H20ClN3O, monoclinic, C2/c (no. 15), a = 19.300(2) Å, b = 10.8262(11) Å, c = 15.4282(16) Å, β = 100.457(4)°, V = 3170.0(6) Å3, Z = 8, Rgt(F) = 0.0409, wRref(F2) = 0.1150, T = 296(2) K.

[C14H14F3N5O6S], monoclinic, P21/c (No. 14), a = 12.512(4) Å, b = 12.572(4) Å, c = 12.511(4) Å, β = 114.39(1)°, V = 1792.5(11) Å3, Z = 4, Rgt(F) = 0.0366, wRref(F2) = 0.0849, T = 296(2) K.

C12H14N4O11, orthorhombic, C2221 (no. 20), a = 4.7425(3) Å, b = 12.5852(9) Å, c = 26.5080(18) Å, V = 1582.14(19) Å3, Z = 4, Rgt(F) = 0.0377, wRref(F2) = 0.1064, T = 296(2) K.

The differential quadrature method has been developed to calculate the elastic band gaps from the Bragg reflection mechanism in periodic structures efficiently and accurately. However, there have been no reports that this method has been successfully used to calculate the band gaps of locally resonant structures. This is because, in the process of using this method to calculate the band gaps of locally resonant structures, the non-linear term of frequency exists in the matrix equation, which makes it impossible to solve the dispersion relationship by using the conventional matrix-partitioning method. Hence, an accurate and efficient numerical method is proposed to calculate the flexural band gap of a locally resonant beam, with the aim of improving the calculation accuracy and computational efficiency. The proposed method is based on the differential quadrature method, an unconventional matrix-partitioning method, and a variable substitution method. A convergence study and validation indicate that the method has a fast convergence rate and good accuracy. In addition, compared with the plane wave expansion method and the finite element method, the present method demonstrates high accuracy and computational efficiency. Moreover, the parametric analysis shows that the width of the 1st band gap can be widened by increasing the mass ratio or the stiffness ratio or decreasing the lattice constant. One can decrease the lower edge of the 1st band gap by increasing the mass ratio or decreasing the stiffness ratio. The band gap frequency range calculated by the Timoshenko beam theory is lower than that calculated by the Euler-Bernoulli beam theory. The research results in this paper may provide a reference for the vibration reduction of beams in mechanical or civil engineering fields.

C12H20F12N4P2, triclinic, P1̅ (no. 2), a = 7.388(4) Å, b = 8.499(4) Å, c = 9.347(4) Å, α = 90.198(5)°, β = 106.496(5)°, γ = 113.042(5)°, V = 513.4(4) Å3, Z = 1, Rgt(F) = 0.0652, wRref(F2) = 0.2037, T = 296(2) K.

C14H24F12N4P2, triclinic, P1̅ (no. 2), a = 8.8173(12) Å, b = 8.8845(12) Å, c = 9.1494(12) Å, α = 62.2060(10)°, β = 64.2980(10)°, γ = 89.661(2)°, V = 553.72(13) Å3, Z = 1, Rgt(F) = 0.0746, wRref(F2) = 0.2038, T = 296 K.

C12H22CdN4O14, triclinic, P1̅ (no. 2), a = 7.188(2) Å, b = 8.895(3) Å, c = 9.771(3) Å, α = 63.148(3)°, β = 76.750(3)°, γ = 66.225(3)°, V = 509.2(3) Å3, Z = 1, Rgt(F) = 0.0253, wRref(F2) = 0.0676, T = 296(2) K.