FeGe_(n)^(0/-)(n=4-16)团簇结构及性质研究  

A study on the structure and thermodynamic stability of FeGe_(n)^(0/-)(n=4-16)clusters

作　　者：潘慧[1] 董彩霞[2,3] 杨桔材[1,3] PAN Hui;DONG Caixia;YANG Jucai(School of Energy and Power Engineering,Inner Mongolia University of Technology,Hohhot 010051,China;School of Resources and Environmental Engineering,Inner Mongolia University of Technology,Hohhot 010051,China;Key Laboratory of Theoretical and Computational Chemistry Simulation,Inner Mongolia University of Technology,Hohhot 010051,China)

机构地区：[1]内蒙古工业大学能源与动力工程学院,呼和浩特010051 [2]内蒙古工业大学资源与环境工程学院,呼和浩特010051 [3]内蒙古工业大学内蒙古自治区理论与计算化学模拟重点实验室,呼和浩特010051

出　　处：《内蒙古工业大学学报（自然科学版）》2024年第1期30-36,共7页Journal of Inner Mongolia University of Technology：Natural Science Edition

基　　金：国家自然科学基金项目(21863007);内蒙古自治区自然科学基金项目(2020LH02003);内蒙古工业大学科学研究项目(BS2020023)。

摘　　要：使用全局搜索技术结合密度泛函方法TPSSh对FeGe_(n)^(0/-)(n=4-16)团簇的基态结构和性质进行了研究。结果表明阴离子团簇的生长模式为:在n≤8时,为取代结构;当n=9时,团簇形成半笼结构;当n≥10时,为笼型结构。中性团簇的生长模式与阴离子团簇的相同。在确定基态结构的基础上,进一步模拟了阴离子团簇FeGe_(n)^(-)(n=4-16)的光电子能谱(PES),计算了团簇的平均键能(E_(b))、二阶能量差分(Δ^(2)E)、HOMO-LUMO能隙(E_(gap))、自然布局分析(NPA)。结果表明,FeGe_(10)和FeGe_(15)^(-)团簇既具有优良的热力学稳定性又有良好的化学稳定性,可作为新型纳米功能材料最合适的基元。The ground state structure and properties of FeGe_(n)^(0/-)(n=4-16)clusters were studied by using global search technique combined with density functional theory(TPSSh).The results show that the anion cluster growth mode is:when n≤8,it is a substituent structure;when n=9,the cluster forms a half cage structure;when n≥10,it is a cage structure.The growth mode of neutral clusters is the same as that of anionic clusters.Based on the determination of the ground state structure,the photoelectron spectroscopy(PES)of the anion cluster-FeGe_(n)^(-)(n=4-16)was further simulated,and the average bond energy(E_(b)),the second order energy difference(Δ^(2)E),the HOMO-LUMO energy gap(E_(gap)),and the natural layout analysis(NPA)of the cluster were calculated.The results show that FeGe_(10) and FeGe_(15)^(-)clusters have excellent thermodynamic stability and chemical stability,which can be used as the most appropriate units of new nano functional materials.

关 键 词：基态构型 光电子能谱 相对稳定性 

分 类 号：O641.121[理学—物理化学]