高能密度材料H2N5MN5H2(M=Be，Mg，Ca，Zn，和Cd)的密度泛函理论研究

A DFT study on potential high-energy compounds:H_2N_5MN_5H_2(M=Be,Mg,Ca,Zn,and Cd)

借助密度泛函理论,用B3LYP和BP86方法,对一系列潜在的新型高能密度材料分子H2N5MN5H2(M=Be,Mg,Ca,Zn,和Cd)进行了理论预测研究.结果表明,这些材料分子都非常稳定,不容易分解,其中H2N5BeN5H2最稳定.金属离子的配位作用对化合物的稳定起了重要作用.配体H2N5也因从金属M获得一个电子变成H2N5-离子而变得更稳定.

As potential high-energy density materials, H2N5MN5H2（M = Be, Mg, Ca, Zn, and Cd） have been investigated by means of density functional theory. They all show high stability with respect to the dissociation into H2N5M^＋ and H2N5^- .The H2N5 fragment is indeed stabilized by an electron attachment.The H2N5MN5H2（M = Be, Mg, Ca,Zn, and Cd） species might be observed experimentally,especially H2N5BeN5H2.