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 LuGe16-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.
作者
YANG Zhao-Feng
CAO Zhen-Zhu
Aziz U Rehman
YANG Ju-Cai
杨兆峰;曹珍珠;Aziz U Rehman;杨桔材(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)
基金
supported by the National Natural Science Foundation of China (No. 21863007)
