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Density Functional Theory Characterization of Metallofullerenes La2C92: La2C2@C90 or La2@C92?
GUAN Wenjuan,LI Qiaozhi #,ZHAO Xiang *
Institute for Chemical Physics and Department of Chemistry, School of Science, Xi’an Jiaotong University, Xi’an 710049, China
*Correspondence author
#Submitted by
Funding: the MOE Specialized Research Fund for the Doctoral Program of Higher Education of China (No.20130201110033)
Opened online:28 June 2017
Accepted by: none
Citation: GUAN Wenjuan,LI Qiaozhi,ZHAO Xiang.Density Functional Theory Characterization of Metallofullerenes La2C92: La2C2@C90 or La2@C92?[OL]. [28 June 2017] http://en.paper.edu.cn/en_releasepaper/content/4737905
By using density functional theory computations in conjunction with statistic mechanics analyses, the cage-selectivity of endohedral metallofullerenes La2C92 is investigated. Results indicate that isomers La2C2@C1(84069)-C90, La2C2@C2(99913)-C90 in carbide cluster metallofullerenes (CCMFs) La2C2@C90 and La2@D3-(126408)-C92, La2@C1-(126367)-C92 in dimetallofullerenes (di-EMFs) La2@C92 are the most favorable La2C92 candidates, in which the isomer La2C2@C2(99913)-C90 has been successfully isolated and characterized experimentally. In addition, those two CCMF isomers exhibit superior thermodynamic abundances than above-mentioned di-EMFs, though the latter ones are more favorable in potential energies. Furthermore, the electronic, orbital, and spectral analyses of those four isomers are conducted to help the further experimental characterization of La2C92 series.
Keywords:physical chemistry; density functional theory; endohedral metallofullerene; La2C92

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