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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 C1126- have been fully screened by the density functional tight-binding(DFTB) and density functional theory(DFT) methods for studying the electronic and spectroscopic properties of La2@C112. The structural...
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