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31.
In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC4H3X ( 1 X ), SiC4H2X2 ( 2 X ), SiC4HX3 ( 3 X ), and SiC4X4 ( 4 X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔEs-t, a possible indication of stability), and band gap (ΔEH-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 X > 1 X > 3 X > 4 X . Precedence of 2 X over 1 X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 I and 4 F . The trend of divalent angle () for each X is 4 X > 1 X > 3 X > 2 X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔEs-t and ΔEH-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry. 相似文献
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We study the mean square of the error term of the mean value for binary Egyptian fractions.We get an asymptotic formula under the Riemann Hypothesis. 相似文献
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The structures, spectra and electronic and magnetic properties of Ag4M and Ag4MCO (M?=?Sc–Zn) clusters have been studied using density functional theory and CALYPSO structure searching method. Structural searches show that M atoms except Zn tend to occupy the highest coordination position in the ground state Ag4M and Ag4MCO clusters. Carbon monoxide is most easily adsorbed on Ag atom of Ag4Zn and M atom of other Ag4M. Infrared and Raman spectra, photoabsorption spectra and photoelectron spectra of Ag4M and Ag4MCO clusters are forecasted and can be used to identify these clusters from experiment. Analysis of electronic properties indicates that the adsorption of CO on Ag4M clusters changes the zero vibrational energy (ZPVE) and increases stability of the host clusters. Dopant atoms except for Zn improve the stability of silver cluster. The Ag4Ni cluster shows high chemical activity and maximum adsorption energy for carbon monoxide. Magnetism calculations reveal that the magnetic moment of Ag4M (M?=?Mn–Ni) cluster adsorbed by carbon monoxide is decreased by 2 μB. The change of magnetic moment makes it possible to be used as a nanomaterial for carbon monoxide detection. Simultaneously, it is found that the adsorption of CO on Ag4Cu cluster is a physical adsorption. 相似文献
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《Current Applied Physics》2020,20(11):1281-1287
In this study, the red-emitting phosphor-in-glass (PiG) using the CaAlSiN3: Eu2+ (CASN) phosphor is reported for the first time. The CASN: Eu2+ PiG samples with a maximum luminous flux of 25.1–29.4 for l minute at laser power of 1 W/mm2 was obtained using a low-temperature glass frit and GPS furnace. Despite the increase in the phosphor from 15 to 25 wt%, the PiG produced at low temperature of 380 °C showed robust properties. Finally, the red PiG module designed for rear lamp applications maintains over 90% lumens for a minute at 350 mA and achieves an intense red light having a color temperature of 4589 K. 相似文献
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Attila Dénes Yoshiaki Muroya Gergely Röst 《Mathematical Methods in the Applied Sciences》2020,43(17):9671-9680
We study the global stability of a multistrain SIS model with superinfection and patch structure. We establish an iterative procedure to obtain a sequence of threshold parameters. By a repeated application of a result by Takeuchi et al. [Nonlinear Anal Real World Appl. 2006;7:235–247], we show that these parameters completely determine the global dynamics of the system: for any number of patches and strains with different infectivities, any subset of the strains can stably coexist depending on the particular choice of the parameters. 相似文献
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