全硼富勒烯B40一个超原子结构（英文）.docVIP

全硼富勒烯B40: —个超原子结构（英文） 王佳于天荣高阳王志刚 Institute of Atomic and Molecular Physics，Jilin University Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University) 本文利用第一性原理计算，发现B,。表现出超原子特性，不仅有IS, IP, ID, 1F 超原子轨道，还有2S, 2P，2D和2F超原子轨道.由于B,。的2F壳层是部分占据， 因此添加6个电子到B4上将导致一个满占据壳层的超原子结构.核独立化学位移 的计算结果显示B/的电子离域性比B,。高.本工作开创了一个硼富勒烯家族中超 原子物理新视角. Zhigang Wang wangzgl978@hc)tmai 1 ? or Wcingzg@jlu. edu. , Zhigang Wang ee from the College of Physics, Jilin University in 2001 and his PhD degree from the Institute of Atomic and Molecular Physics, Jilin University in 2006，under the supervision of Prof. Shoufu Pan. He joined the Institute of Atomic and Molecular Physics, Jilin University in 2011 as a ful 1 professor. His research interests are focused on the interactions in complex molecular systems. Jia Wang was born in 1990. Currently, she is a PhD candidate in Prof. Zhigang Wang s group at the Institute of Atomic and Molecular Physics, Jilin University. Her current research direction is the spin polarization effect of p electrons. 017 基金：supported by the National Natural Science Foundation of China All-boron fullerene B40:a superatomic structure Jia Wang Tianrong Yu Yang Gao Zhigang Wang Institute of Atomic and Molecular Physics，Jilin University; Abstract： By means of the first-principles calculations, we reveal that B10 presents superatomic properties. Tt not only has superatomic IS, IP, ID and 1 F orbitals, but also has superatomic orbitals 2S，2P，2D and 2F. The superatomic 2E orbital of B10 is partially occupied, thus adding six electrons to the cluster leads to a superatomic structure of fully occupied shells. The computed nucleus-independent chemical shift values suggest that the B.|06 is of higher electron delocal ization than B40 itself. Our work opens up a new perspective for the superatomic physics in boron fullerene family. Keyword： boron fullerene; superatom; electronic structure; first-principles; 017 The all-boron fullerene B10，discove