title: Electronic transport properties of the first all-boron fullerene B40 and its metallofullerene Sr@B40.
abstract: The newly-discovered B40 is the first experimentally observed all-boron fullerene and has potential applications in molecular devices. Herein, we report the electronic transport properties of B40 and its metallofullerene, Sr@B40, using the first-principles technique. We obtain the conductance of B40 fullerene, which is about 130 μS and can be increased by embedding a strontium metal atom in the cage due to the decreased energy gap. Both the current-voltage (I-V) curves of B40 and Sr@B40 present perfect linear characteristics. Intuitively, it is assumed that the electron currents pass through the B40 fullerene mainly along the surface B-B bonds, while two types of new B-Sr-B bond currents and B→Sr→B hopping currents are presented for Sr@B40 due to Sr acting as a bridge. This study provides valuable information for the potential applications of future borospherene-based molecular devices.
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China. ypan@htu.edu.cn.
authors.forename: Yipeng
authors.initials: Y
authors.lastname: An
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China. ypan@htu.edu.cn.
authors.forename: Mengjun
authors.initials: M
authors.lastname: Zhang
authors.affiliation: School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007, China.
authors.forename: Dapeng
authors.initials: D
authors.lastname: Wu
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China. ypan@htu.edu.cn and Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Zhaoming
authors.initials: Z
authors.lastname: Fu
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China. ypan@htu.edu.cn.
authors.forename: Tianxing
authors.initials: T
authors.lastname: Wang
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China. ypan@htu.edu.cn.
authors.forename: Congxin
authors.initials: C
authors.lastname: Xia