A Study on Electronic Structures of NLi_n （n=8,10,12 ）Clusters by AB Initio Calculation

In this paper, the structures of NLi_n （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_n structures are stable and they are consisted of triangular Li₃ and pyramidal Li₄ units, The coordination numbers of N in Li₈ （S₄）,NLis （S₆）,Li₁₀ and Li₁₂ are four, six and eight, respectively. and with increases of coordination numbers, the bondlengths and mulliken population will change.