采用密度泛函理论中的PW91/DNP方法研究了Cun(n=2~20)团簇的稳定性和电子性质.结果表明:在n=2~8区间,平均结合能曲线几乎呈现线性增长;在n=9~20区间,平均结合能曲线相对较平缓.Cun(n=4,7,8,17)团簇相对较稳定.Cun(n=2,4,8,13,19)团簇的能隙值相对较大,化学活性较弱.在n=2~20区间,垂直电离能略微大于绝热电离能,绝热亲和能略微大于垂直亲和能.在n=2~9区间,电离能曲线呈现出显著的奇—偶振荡效应,即n为偶数团簇的电离能比临近奇数团簇的要大;亲和能曲线呈现出同电离能曲线相反的奇—偶振荡效应. The stability and electronic properties of Cun (n = 2 ~ 20) clusters were studied by using PW91 / DNP method in density functional theory. The results showed that the average binding energy curve increased almost linearly in n = 2 ~ The average binding energy curve is relatively smooth in the interval n = 9 to 20. The clusters of Cun (n = 4, 7, 8, 17) are relatively stable, and the clusters of Cun The energy gap is relatively large, and its chemical activity is weak.The vertical ionization energy is slightly greater than the adiabatic ionization energy in the range of n = 2 ~ 20, and the adiabatic affinity is slightly greater than the vertical affinity. In the n = 2 ~ 9 interval, ionization The energy curve shows a significant odd-even oscillation effect, that is, the ionization energy of n is even clusters is larger than that of adjacent odd clusters. The affinity-energy curve exhibits the opposite odd-even oscillation effect as the ionization energy curve.