Stability of Endohedral Hydrogen Doped Boron Nitride Nanocages: A Density Functional Theory Study

摘要

In this study, the stabilization energies of the nH2@B_mN_m complexes (m = 12,24, 36, 48,60) have been determined by exploiting several density functional theory methods, namely B3LYP, PBE1PBE and coB97X-D. Among these density functional theory methods, ωB97X-D is found to be the most appropriate for the systems involving FF doping in boron nitride nanocages. It predicted that the smallest nanocage, B_(12)N_(12), has no stable complex and the H2@B_(24)N_(24), 2H2@B_(36)N_(36), 4H2@B_(48)N_(48) and 7H2B_(60)N_(60) complexes are the most stable hydrogen-boron nitride complexes. Accordingly, it is found that the number of hydrogen molecules doped inside the most stable complex of each nanocage quadratically depends on nanocage size. This indicates that as the size of nanocage, as well as, the size of the endohedral cavity increases more stable nH2@B_mN_m1 complexes are formed.