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H_5~-团簇正四面体中心结构与能量的变分计算 总被引:2,自引:0,他引:2
选用类C原子波函数,在单中心球模型近似下,利用变分法计算了H-5团簇正四面体中心结构与能量。结果表明当中心H原子核到顶角H原子核之间的距离R=1.58a0时,体系能量有一极小值-2.8036h.a.u.。这表明H-5的正四面体中心结构是可能稳定存在的。计算结果与用MACQM法计算的结果基本相符,表明采用的物理模型及其计算方法是合理可靠的。 相似文献
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The affection on the nature of percolation by concentration of pentagon–heptagon defects in graphene lattice
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In this paper the percolation behavior with a specific concentration of the defects was discussed on the twodimensional graphene lattice. The percolation threshold is determined by a numerical method with a high degree of accuracy. This method is also suitable for locating the percolation critical point on other crystalline structures. Through investigating the evolution of the largest cluster size and the cluster sizes distribution, we find that under various lattice sizes and concentrations of pentagon-heptagon defects there is no apparent change for the percolation properties in graphene lattice. 相似文献
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讨论了理想气体在直线过程中的吸放热特性对斜率和体积的依赖关系,分析了斜率的变化对吸放热转换点的影响,进而构造了直观反映吸热量Q、斜率k和体积V变化关系的三维空间. 相似文献
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