排序方式: 共有9条查询结果,搜索用时 15 毫秒
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采用密度泛函方法,研究了MnxSny(x=2,3,4; y=18,24,30)团簇的几何结构. 发现MnxSn6x+6(x=2,3,4)倾向于形成 Mn 原子内掺入D3d Sn团簇单笼结构,即Mn2Sn18, Mn3Sn24 和Mn4Sn30.而MnxSn6x+12(x=2,3)则倾向于形成由两个小笼连接 而成的双笼结构,即MnSn12-MnSn12 和MnSn12-Mn2Sn18.因此,可望通过控制掺杂Mn 原子的数量来组装成不同结构的MnxSny一维纳米线. 相似文献
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采用密度泛函理论(density functional theory,DFT)方法中的广义梯度近似(generalized gradient approximation,GGA),对H20@C80F60结构稳定性和电子性质进行了计算研究.结果表明: H20@C80F60的反应热为236.73eV,大于H20@C80H60的反应热,同时它具有一个3.57eV的较大能隙,说明H20@C80F60具有良好的稳定性.电子结构分析表明:H20@C80F60的最低未占据轨道主要由H原子贡献,而最高占据轨道主要由C原子和F原子贡献,H20@C80F60得电子能力较H20@C80H60有了显著增强.此外,H20@C80F60与H20@C80H60类似,都为闭壳层结构,所有电子均配对,表现为非磁性. 相似文献
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采用密度泛函理论(density functional theory,DFT)方法中的广义梯度近似(generalized gradient approximation,GGA),对H20@C80F60结构稳定性和电子性质进行了计算研究.结果表明: H20@C80F60的反应热为236.73eV,大于H20@C80H60的反应热,同时它具有一个3.57eV的较大能隙,说明H20@C80F60具有良好的稳定性.电子结构分析表明:H20@C80F60的最低未占据轨道主要由H原子贡献,而最高占据轨道主要由C原子和F原子贡献,H20@C80F60得电子能力较H20@C80H60有了显著增强.此外,H20@C80F60与H20@C80H60类似,都为闭壳层结构,所有电子均配对,表现为非磁性. 相似文献
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Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(2S) + CH(X2∏; v=o,j= 1)→ C(1D)+H2(X1∑g+) 下载免费PDF全文
The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory (QCT) method on the 11At potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P(φr ), P(θr), P(θr, φr), and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D. 相似文献
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采用密度泛函理论方法中的广义梯度近似,对C80H80几何结构和电子性质进行了研究. 几何结构研究表明:在C80H80可能稳定存在的两种同分异构体中, 连接12个五边形的20个C原子内部氢化,其余60个C原子外部氢化所形成的结构即 H20@C80H60最稳定,其仍然保持Ih对称性. 通过对H20@C80H60的能级、前线轨道和态密度分析可知: 在H20@C80H60中, H原子的原子轨道与C原子的原子轨道之间在占据态轨道上有较强的杂化, H原子对H20@C80H60的占据态轨道的贡献比较大. 其最高占据轨道主要由外部H原子和碳笼来贡献,而最低未占据轨道主要由内部H原子贡献, 表明内外H原子在H20@C80H60的化学反应中承担不同的角色. H20@C80H60为闭壳层结构,所有电子都是配对的,表现为非磁性. 相似文献
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Perfect vector beams are a class of special vector beams with invariant radius and intensity profiles under changing topological charges. However, with the limitation of current devices, the generation of these vector beams is limited in the visible and infrared wavebands. Herein, we generate perfect vector beams in the ultraviolet region assisted by nonlinear frequency conversion. Experimental and simulation results show that the radius of the generated ultraviolet perfect vector beams remains ... 相似文献
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Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(2S) + CH(X2Π;u= 0,j= 1) → C(1D) + H2(X1Σg+) 下载免费PDF全文
The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory(QCT) method on the 11A potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P(θr),P(φr), P(θr, φr), and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D. 相似文献
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