DFT Study of the Alkali Metal Influence on Structure and Optical Properties of B12 Nanocluster

Abstract

Boron with electron deficiency has the tendency in auto‐combining to form polyhedral structures. The icosahedral form of B12 is the structural block of boron clusters which undergo exothermic dimerization reaction. It was found that the annular shape of B12 was more stable in comparison with icosahedral B12. Structural and optical properties of the icosahedral form and annular shape of B12 were modified by alkali metal atoms on their surface and it was demonstrated that the reaction of alkali metal atoms with IS‐B12 is exothermic due to its instability. Additionally the alkali metal has greater effect on the optical properties of icosahedral form of B12 nanocluster. As the result, the higher polarizability was obtained for K@IS‐B12 nanocluster (269.2 and 399.2 a.u. for mono and di K atom respectively). The modification in first hyperpolarizability for mono‐alkali metal atoms on IS‐B12 surface was more considerable than di‐alkali metal atom. On the other hand, di‐alkali metal atom has slight effect on first hyperpolarizability. The maximum first hyperpolarizability obtained for mono K atom attached to IS‐B12 nanocluster (about 22500 a.u.).