We report the synthesis,characterization and DFT studies of a transition-metal-encapsulated superatom compound,[K(2,2,2-crypt)]3[Au@Pb_(12)]·2py,which adopts a distorted symmetry instead of the icosahedral struct...We report the synthesis,characterization and DFT studies of a transition-metal-encapsulated superatom compound,[K(2,2,2-crypt)]3[Au@Pb_(12)]·2py,which adopts a distorted symmetry instead of the icosahedral structure due to the second-order Jahn-Teller effect.DFT computations revealed its chemical bonding nature and aromatic character,and assigned the formal electronic structure as[Au^(-)@Pb_(12)^(2-)]^(3-).展开更多
基金support from the National Natural Science Foundation of China(Grant No.51402286 and 21571171)Jilin Province technical innovation talented personal and team foundation(Grant No.20160519004JH).
文摘We report the synthesis,characterization and DFT studies of a transition-metal-encapsulated superatom compound,[K(2,2,2-crypt)]3[Au@Pb_(12)]·2py,which adopts a distorted symmetry instead of the icosahedral structure due to the second-order Jahn-Teller effect.DFT computations revealed its chemical bonding nature and aromatic character,and assigned the formal electronic structure as[Au^(-)@Pb_(12)^(2-)]^(3-).
