Speaker: Dr. Jian Lv (吕健), Beijing Computational Science Research Center

Abstract: Fullerene-like structures formed by elements other than carbon have long been sought. Finding of all-boron (B) fullerene-like structures is challenging due to the geometrical frustration arising from competitions among various structural motifs. In this talk, I will report the prediction of a magic B38 fullerene found using the first-principles swarm structure searching calculations on medium-sized B clusters. The structure is highly symmetric and consists of 56 triangles and four hexagons, which provide an optimal void in the center of the cage. Energetically, it is more favorable than the planar and tubular structures, and possesses an unusually high chemical stability: a large energy gap (~1.11 eV) and a high double aromaticity, superior to those of most aromatic quasi-planar B12 and double-ring B20 clusters. 

Date&Time: March 21, 2014 (Friday), 14:30–15:30
Location: 606 Conference Room