Theoretical study on experimentally detected Sc2S@C84.
作者： Chong Zhao , Dan Lei , Li-Hua Gan , Zhu-Xia Zhang , Chun-Ru Wang
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摘要: Sc(2)S@C(84) has recently been detected but not structurally characterized.1 Density functional theory calculations on C(84) and show that the favored isomer of Sc(2)S@C84 shares same parent cage as Sc(2)C2@C(84), whereas Sc(2)S@C(84):51383, which violates isolated-pentagon rule, is second lowest energy with widest HOMO-LUMO gap shows high kinetic stability. The analysis Sc(2)S@C(84):51575 when temperature exceeds 2,800 K it can transform into most favorable Sc(2)S@C(84):51591. Molecular orbital indicates both Sc(2)S Sc(2)C(2) formally transfer four electrons to cage, quantum atoms in molecules demonstrates there a covalent interaction between C(84):51591. IR spectra are provided aid future structural identification.
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