On the effect of charge and spin in He(q)@XnZ12−nH 12(n−2) molecules, with X = {C, Si}, Z = {B, Al} and q = {0, + 1, + 2}, n = {0, 1}

Abstract

We study the effect of introducing He(q)q = {0, + 1, + 2}, into icosahedral molecules—XnZ12−nH12(n−2), with X = {C, Si}, Z = {B, Al} and n = {0, 1}—to see the effect of charge and spin on the stability and potential existence for these endohedral complexes. For q = 0 and q = +1, all endohedral systems correspond to energy minima with the He atom/ion remaining inside the cage. However, when the charge of the He ion is q = +2, the He atom/ion is ejected from the He(2+)@B12H12(2−) and He(2+)@CB11H12(−) cages, but this is not the case for the Al12H12(2−) and SiAl11H12(−) cages, which retain what is nominally the He(2+) ion inside. These results could be helpful for designing quantum bits with atoms encapsulated inside heteroatomic molecular icosahedral cages since the s, p and d atomic levels do not split under an icosahedral field.