Structural and Electronic Properties of Lutetium Doped Germanium Clusters LuGen(+/0/-)(n=6～19):A Density Functional Theory Investigation

• 作者: YANG Zhao-Feng CAO Zhen-Zhu Aziz U Rehman YANG Ju-Cai
• 来源期刊: 结构化学
• 年，卷（期）: 2022,（3）
• 页码范围: 155-165
• 页数: 11页
• 语种: 英文
• DOI: 10.14102/j.cnki.0254-5861.2011-3305

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.