摘要
基于第一性原理,在密度泛函理论框架下,用广义梯度近似（GGA）的方法研究了团簇ScnN（n=2～12）的几何构型和电子结构,计算了它的束缚能、结合能、最高占据轨道与最低占据轨道之间的能隙、离解能等性质.结果表明,对于ScnN（n=2～12）的所有团簇,可以有11种基态构型,但稳定的只有Sc6N和Sc10N这两种构型,其原因在于中心原子参与了轨道的杂化,中心原子是否参与轨道的杂化,对团簇稳定性有重要影响.
Based on first-principles,the geometric structures and electronic structures of ScnN（n=2-12） have been studied using the genneraliezd gradient approximation in the framework of density functional theory.The properties of binding energies,energy gaps of the highest occupied molecular orbital and lowest unoccupied molecular orbital,dissociation energy,etc.have been calculated.The results showed that： there can be elveven ground state configurations for all clusters of ScnN（n=2-12）,but only the two configurations of Sc6N and Sc10N are stable.It is because that the central atom participated in orbital Hybrid-ization.It has important influence on the stability of clusters,if the central atom participated in orbital hybridization.
出处
《西南师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2010年第4期28-32,共5页
Journal of Southwest China Normal University(Natural Science Edition)
基金
重庆市教委科学技术研究项目(KJ071206)
重庆文理学院科学技术研究项目(Y2007WX39)
关键词
ScnN团簇
密度泛函理论
几何结构
电子结构
稳定性
ScnN cluster
the density functional theory
geometric structures
electronic structures
stability
