FeSi_(n)(n=1-8)团簇结构、稳定性和红外光谱特性研究  

Study on the Structures,Stability and Infrared Spectral Characteristics of FeSi_(n)(n=1-8) Clusters

作　　者：黄意[1] 张颂[1] Huang Yi;Zhang Song(Kaili University,Kaili,Guizhou 556001,China)

机构地区：[1]凯里学院,贵州凯里556001

出　　处：《绿色科技》2022年第22期205-209,共5页Journal of Green Science and Technology

基　　金：贵州省教育厅青年科技人才成长项目(编号:黔教合KY字[2017]329)。

摘　　要：采用杂化密度泛函理论DFT-B3LYP方法研究了FeSi_(n)(n=1-8)小尺寸团簇的基态结构、稳定性和红外光谱特性。结果表明:随着Si原子数目的增加,在FeSi_(n)(n=1-8)团簇中掺杂的过渡金属Fe原子依次吸附在团簇的棱、面及小型开放笼型结构内部;通过分析Humo—Lumo能隙,从能隙演化规律可知,FeSi_(3)和FeSi_(6)较其相邻团簇更具有较高的稳定性;通过模拟FeSi_(n)(n=1-8)团簇的红外光谱摩尔吸光系数最大值对应的特征峰,对主要特征峰进行了归属,可为铁掺杂硅基团簇材料的实验制备和表征提供一定的理论参考。The ground state structure,stability and infrared spectral characteristics of small size FeSi_(n)(n=1-8)clusters were studied by using the hybrid density functional theory DFT-B3LYP method in this paper.The results show that with the increase of the number of Si atoms,the transition metal Fe atoms doped in FeSi_(n)(n=1-8)clusters are adsorbed in the edges,surfaces and small open cage structures of the clusters.By analyzing the Humo-Lumo energy gap,FeSi_(3) and FeSi_(6) have higher stability than their neighboring clusters according to the evolution law of the energy gap.Through the simulation of FeSi_(n)(n=1-8)cluster infrared spectral characteristic peak,the main characteristic peak was assigned,which provides a certain theoretical reference for the experimental preparation and characterization of Fe-doped silicon group cluster materials.

关 键 词：铁掺杂硅团簇 结构 稳定性 红外光谱 

分 类 号：TB383[一般工业技术—材料科学与工程]