Structure and Stability of Endohedral Complexes X @（HAlNH）12 （X = He, Ne, Ar, Kr）

1 INTRODUCTION The structure and property of endohedral com- plexes X@An have been well represented, including Fullerene structures with bigger volume, such as Ln3 @C601], Sc3N@C802] and Sc3N@C783], or metal cluster complexes of Al(Al13-)4] and Ga(Ga13-)5] with relatively smaller volume. These studies have revealed much structure and property information, for example, the impact of building-in atom X on the cage structure, the interaction character of X-An in the cage, and the…

Structure and Stability of Endohedral Complexes X@(HAlNH)12 (X = He, Ne, Ar, Kr)

The structures of closo-hedral cluster (HAlNH)12 and endohedral complexes X@(HAlNH)12 (X = He, Ne, Ar, Kr) have been studied by using density functional theory (DFT) at the B3LYP/6-31G(d) level. The geometries, natural bond orbital (NBO), vibrational frequency,energetic parameters, magnetic shielding constants and nucleus independent chemical shifts (NICS) were discussed. The potential surface of guest X shifting from the cage center to a face of sixmembered ring was calculated at the same level. The exit transition state was demonstrated with IRC calculations. It is found that X@(HAlNH)12 complexes are dynamically stable, and Ne@(HAlNH)12 is more energetically favorable than the other complexes in thermodynamics.