摘要
在本文之中，我们应用精确的量子化学ＡＢＩＮＩＴＩＯ计算方法首次对ＮＬｉｎ（ｎ＝８，１０，１２）结构的稳定性，键的结合能等电子结构性质进行了理论研究。总能量，结合能的计算结果表明ＮＬｉｎ（ｎ＝８，１０，１２）结构是稳定存在的，并且，ＮＬｉｎ的主要构成单位为三角形的Ｌｉ３和金字塔型Ｌｉ４，计算的结果还表明ＮＬｉ８（Ｓ４），ＮＬｉ８（Ｓ６）和ＮＬｉ１０，ＮＬｉ１２中的Ｎ分别为四、六和八配位的，并且随配位数的增加，键长变长，布居数等也发生变化。
Abstract In this paper, the structures of NLin (n=8, 10, 12) were first predicated, and the stability , binding energies of NLi(n-2) and Li2 have been calculated by means of accurated quantum--chemical ah initio method. the calculated results of toeal energies and binding energies indicated that NLi. structures are stable and they are consisted of triangular Li3 and pyramidal Li4 units, The coordination numbers of N in NLi8 (S4),NLis (S6),NLi10 and NLi12 are four, six and eight, respectively. and with increases of coordination numbers, the bondlengths and mulliken population will change
