摘要
用密度泛函理论(DFT)的B3LYP方法,在6-31G*水平上对GamN(m=1～9)团簇的几何构型、电子结构、振动频率等性质进行了理论研究.给出了将GamN团簇中化学键键型和成键数目的多少与团簇的稳定性相结合,可以较快找到GamN团簇基态结构的一种方法.通过对基态结构的能量二次差分讨论,得到m为奇数的GamN团簇比m为偶数的稳定.
The geometric configurations, electronic structures and vibrational frequencies of the GamN （m=1 -9） clusters were calculated with B3LYP method at 6-31G＊ level. It is found that the stabilities of the GamN are closely related with the numbers of the two kinds of bond type. The secondary energy differences of the ground states revealed that the GamN clusters with even m are more stable than those with odd m.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2007年第12期1110-1116,共7页
Acta Chimica Sinica
基金
国家自然科学基金(No.20471034)资助项目.
