Among the 3352 isolated pentagon rule（IPR） isomers and 129073 non-IPR isomers satisfying adjacent pentagon pairs（APPs）≤2 of fullerene C112, the lowest-energy IPR and non-IPR isomers of C112 and C112^6- have been ...Among the 3352 isolated pentagon rule（IPR） isomers and 129073 non-IPR isomers satisfying adjacent pentagon pairs（APPs）≤2 of fullerene C112, the lowest-energy IPR and non-IPR isomers of C112 and C112^6- have been fully screened by the density functional tight-binding（DFTB） and density functional theory（DFT） methods for stu- dying the electronic and spectroscopic properties of La2@C112. The structural features and infrared and absorption spectra of those isomers were analyzed in detail, and the characteristic fingerprint absorption peaks were assigned. To clarify the relative stabilities of La2@C112 isomers at high temperature, entropy contributions were determined at the B3LYP level. IPR isomer La2@C112（C2：860136） is not the lowest-energy isomer but is one of the most important isomers. This is the first work that considers non-IPR C112 isomers when exploring the structure and properties of La2@C112.展开更多
基金National Nature Science Foundation of China (20971094,50874079)the Natural Science Foundation of Shanxi Province(2009021026)+2 种基金Program for New Century Excellent Talent in University (NCET20620262)International S & T-Operation Program (2007D FA50940)International Cooperation Program of Shanxi Province (2007081029,2009081046)~~
基金Supported by the National Natural Science Foundation of China（Nos. 11574062, 21673025, 21303030, 21403047）, the Fun- damental Research Funds for the Central Universities of China and the Program for Innovation Research of Science in Harbin Institute of Technology, China（No.201620）, the Open Project of the Key Laboratory of Polyoxometalate Science of the Ministry of Education of China（NENU） and the Fund of the State Key Laboratory of Supramolecular Structure and Materials of Chi- na（No.SKLSSM201723）.
文摘Among the 3352 isolated pentagon rule（IPR） isomers and 129073 non-IPR isomers satisfying adjacent pentagon pairs（APPs）≤2 of fullerene C112, the lowest-energy IPR and non-IPR isomers of C112 and C112^6- have been fully screened by the density functional tight-binding（DFTB） and density functional theory（DFT） methods for stu- dying the electronic and spectroscopic properties of La2@C112. The structural features and infrared and absorption spectra of those isomers were analyzed in detail, and the characteristic fingerprint absorption peaks were assigned. To clarify the relative stabilities of La2@C112 isomers at high temperature, entropy contributions were determined at the B3LYP level. IPR isomer La2@C112（C2：860136） is not the lowest-energy isomer but is one of the most important isomers. This is the first work that considers non-IPR C112 isomers when exploring the structure and properties of La2@C112.
