CAJ | 학술논문

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.
채용밀도범함이론중적PW91/DNP방법연구료Cun(n=2~20)단족적은정성화전자성질.결과표명：재n=2~8구간,평균결합능곡선궤호정현선성증장；재n=9~20구간,평균결합능곡선상대교평완.Cun(n=4,7,8,17)단족상대교은정.Cun(n=2,4,8,13,19)단족적능극치상대교대,화학활성교약.재 n=2~20구간,수직전리능략미대우절열전리능,절열친화능략미대우수직친화능.재 n=2~9구간,전리능곡선정현출현저적기-우진탕효응,즉 n위우수단족적전리능비림근기수단족적요대；친화능곡선정현출동전리능곡선상반적기-우진탕효응.
The stability and electronic properties of Cun (n=2~20)clusters were studied by using the method of PW9 1/DNP in density functional theory.The results show that the average binding energy curve increases linearly with cluster size n = 2~8,it becomes more flat versus cluster size n = 9~20. Cun(n=4,7,8,17)clusters are more stable than the others.The energy gaps of Cun(n=2,4,8,13, 19)clusters are larger than the others,so their chemical activity is also weaker than the others.The vertical ionization energy is slightly greater than the adiabatic ionization energy and the adiabatic affinity energy is slightly greater than the vertical affinity energy between the cluster size n=2~20. The ioniza-tion energy curve shows a significant odd-even oscillation effect,namely the ionization energy of the cluster whose size is even number is larger than that of the near cluster whose size is odd number,and the affinity energy curve also shows a significant odd-even oscillation effect but which is opposite to that of the ionization energy curve.