A DFT stu dy of hyd rogen ads orption on Ln@B۱۶N۱۶ fullerene-like nanocluster (Ln: La, Gd and Lu)

It is w ell-known that the discoveries of f ullerenes and carbon nanotubes have opened u p new research area in condensed m atter physic s and materials science . The molecular struct ure of these carbon allotropes give s rise to a unique set of properties, suggesting a multitude of highly diversified application areas in,f or instance, electronics and armor, etc [۱]. A s the isoelectronic coun terparts to carbon cages, the structure and stab ility of bor on nitrides (BN)n as cag es and nanotubes have been investigated extensively due to their potential electronic, optical and magn etic properties [۲]. Earlier studies indicated that boron nitrides (BN)n favor cage structures f orn > ۱۰ [ ۳]. More r ecently, Strout [۴] rep orted that t he boron nitrides (B۱۳N ۱۳, B۱۴N۱ ۴ and B۱۶ N۱۶) with squares and hexagon s are more stable than the corresponding fullerene-like structures containing pen tagons and hexagons. Hydrogen, the third most abundant elem ent on earth, has the potential to meet the energy needs of the mo bile industr y. Its economical use as an alternate energy has consid erable difficu lties to overcome. Among these, the most diffi cult challeng e is to ¿nd materials th at can store hydrogen w ith large gravimetric and volumetric density and operate under am bient thermodynamic c onditions. In this contribution, we report our DFT study of the stability and hydrogen adsorption behavio r of alternate fullerene-like cage structures of Ln@B۱ ۶N۱۶, where Ln=La, Gd and Lu.

کلیدواژه ها:

B۱۶N ۱۶ fullerene-like nanocluster ، Hydr ogen adsorp tion ، DFT ، DOS.