典型文献
Structural and Electronic Properties of Lutetium Doped Germanium Clusters LuGen(+/0/-)(n=6～19):A Density Functional Theory Investigation
文献摘要：
Structural growth mechanism,energetics,and electronic properties of cationic,neutral,and anionic lutetium doped germanium cluster LuGen(+/0/-)(n=6～19)were comprehensively studied by the ABCluster unbiased global search technique with a hybrid density functional theory approach.Compared to the experimental PES,the anion evolution of structure can be clearly defined as four-phase:from the adsorbed to the link structure,then to the half cage motif,and finally to the endohedral structure.The results revealed that the LuGei6-as Frank-Kasper structure with high symmetry of Td can greatly enhance the stabilities.Doped structures have shown thermodynamic stability and appropriate energy gap.These materials are suitable semiconductors.Various approaches,including quasi-spherical geometry with closed-shell model,aromaticity,UV-Vis spectra,density of states(DOS)and partial density of states(PDOS)were applied to further support the results.
文献关键词：
中图分类号：
作者姓名：
YANG Zhao-Feng;CAO Zhen-Zhu;Aziz U Rehman;YANG Ju-Cai
作者机构：
School of Chemical Engineering,Inner Mongolia University of Technology,and Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation,Hohhot 010051,China;School of Energy and Power Engineering,Inner Mongolia University of Technology,Hohhot 010051,China
文献出处：
引用格式：
[1]YANG Zhao-Feng;CAO Zhen-Zhu;Aziz U Rehman;YANG Ju-Cai-.Structural and Electronic Properties of Lutetium Doped Germanium Clusters LuGen(+/0/-)(n=6～19):A Density Functional Theory Investigation)[J].结构化学,2022(03):155-165
A类：
Lutetium,LuGen,ABCluster,endohedral,LuGei6
B类：
Structural,Electronic,Properties,Doped,Germanium,Clusters,Density,Functional,Theory,Investigation,growth,mechanism,energetics,electronic,properties,cationic,neutral,anionic,lutetium,doped,germanium,cluster,were,comprehensively,studied,by,unbiased,global,search,technique,hybrid,density,functional,theory,Compared,experimental,PES,evolution,can,clearly,defined,four,phase,from,adsorbed,link,then,half,cage,motif,finally,results,revealed,that,Frank,Kasper,high,symmetry,Td,greatly,enhance,stabilities,structures,have,shown,thermodynamic,stability,appropriate,energy,gap,These,materials,suitable,semiconductors,Various,approaches,including,quasi,spherical,geometry,closed,shell,model,aromaticity,UV,Vis,spectra,states,partial,PDOS,applied,further,support
AB值：
0.691004
相似文献
机标中图分类号，由域田数据科技根据网络公开资料自动分析生成，仅供学习研究参考。
