Icosahedral B\u3csub\u3e12\u3c/sub\u3e-containing core–shell structures of B\u3csub\u3e80\u3c/sub\u3e

Abstract

Low-lying icosahedral (Ih) B12-containing structures of B80 are explored, and a number of core–shell isomers are found to have lower energy than the previous predicted B80 fullerene. The structural transformation of boron clusters from tubular structure to core–shell structure may occur at a critical size less than B80