【摘要】 利用密度泛函方法对具有代表性的α、β、δ三种MnO₂晶体结构和能量进行了系统的计算,探讨金属离子和水对MnO2的晶体稳定性的影响.计算结果表明α-MnO₂在没有隧道中钾离子支撑的情况下会崩溃;δ-MnO₂在夹层中没有金属阳离子和水存在时,层间距会明显低于实验结果.从能量来看,在金属阳离子和（或）水存在的条件下α-MnO₂和δ-MnO₂会比β-MnO₂更加稳定,反之则没有β-MnO₂稳定.因此,金属离子和水是层状MnO₂和较大隧道状MnO2晶体存在的必要条件之一.更多还原

【Abstract】 Metal cations as well as water are important factors to control the synthesis of MnO₂ crystal nanostructures.In this work,systemic Density functional theory calculations about α,β,δ-MnO₂ are presented to show the importance of metal cations and water for the structure stability and energy stability of MnO₂.It is shown that the α-MnO₂ crystal and its（110）surface will crash without the tunnel cations such as K⁺,and the distance between the layers of the δ-MnO₂ will be significantly lower than that of the experimental results without the interlayer metal cations and water.At the same time,α-MnO₂ and δ-MnO₂ can be more stable than β-MnO₂ with metal cations and water,and vice versa.更多还原