摘要
用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-31G*基组水平上对(LiN3)n(n=1~2)团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构.并对最稳定结构的振动特性、成键特性和电荷布局等性质进行了理论研究.结果表明,LiN3团簇最稳定构型为直线构型;(LiN3)n(n=1~2)团簇中N—N键长在0.1146~0.1203nm之间,N—Li键长在0.1722~0.1987nm之间;Li原子的自然电荷在0.708e^0.907e之间,N原子的自然电荷在-0.896e^0.208e之间.
Possible geometrical structures and relative stability of (LiN3)n(n=1~2) clusters are studied by using the hybrid density functional theory (B3LYP) with 6-31G^* basis sets, For the most stable isomers of (LiN3)n(n=1~2) clusters, the electronic structures, vibrational properties, and bond properties are analyzed, The calculated results show that, the bond length of N-N is about 0.1146-0.1203 nm and that of LiN is 0.1722-0.1987 nm in the (LiN3)n(n=1~2) dusters. Natural charge of Li atom is 0.708 e-0.907 e and that of N atom is -0.896 e-0.208 e. The stablest LiN3 cluster is linear structure.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2008年第1期119-122,共4页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(10547007,10647006)
甘肃省自然科学基金(3ZS062-B25-022)
兰州理工大学优秀青年教师培养计划