Geometries, stabilities, and electronic properties of tungsten encapsulated nanosize irregular Bn (n = 20, 24, 28, and 32) fullerenes: A density functional investigation

Transition metal (TM) doped boron clusters have gained increasing interests and become a new research direction because the diameter of borospherene makes B cage a suitable candidate to accommodate a range of transitional metal atoms or small molecules inside to form endohedral M@Bn borospherenes. Moreover, the formed M@Bn clusters not only exhibit size and shape dependent properties, but also provide a rich source to discover novel molecular structures and nanostructures with novel physical and chemical properties.