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This paper investigates the geometrical structures and relative stabilities of neutral AlS n(n = 2-9) using the density functional theory.Structural optimisation and frequency analysis are performed at the B3LYP/6-311G(d) level.The ground state structures of the AlS n show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlS n clusters.The structures of pure S n are fundamentally changed due to the doping of the Al atom.The fragmentation energies and the second-order energy differences are calculated and discussed.Among neutral AlS n(n = 2-9) clusters,AlS 4 and AlS 6 are the most stable. 相似文献
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用密度泛函理论的B3LYP方法在6-311G(d)水平上对AlB+n(n=2~10)团簇几何结构、稳定性、电子结构和成键特性进行了系统理论研究,得到了AlB+n(n=2~10)团簇的最稳定结构.结果表明,硼原子间容易聚集,铝原子处于整个硼原子集团的外围.与相应中性AlBn团簇相比,Al-B键作用变弱,使正价团簇(n=6和10除外)结构变化较大|对AlB+n(n=2~10)和相应中性团簇能隙的计算分析表明,AlB+n 团簇的稳定性有所增强,其中AlB+3、AlB+5和AlB+8团簇尤为显著|通过对最稳定构型红外振动光谱的研究分析表明,硼原子间对称或非对称振动、铝原子不动的振动模式更容易出现较强谱峰,即硼原子间更容易成键. 相似文献
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The spectrum shape of conventional fiber Bragg gratings is near-rectangular. By means of a discrete layer peeling method we numerically study fiber Bragg gratings with right-angled triangular spectrum. Fiber Bragg grating structures with single- and multi-channel right-angled triangular spectra are synthesized. These kinds of devices provide potential applications in wavelength interrogation in optical sensor systems. 相似文献
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