Effect of confinement on ammonia inversion.

Mallick, Subhasish; Mishra, Brijesh Kumar; Kumar, Pradeep; Sathyamurthy, Narayanasami

The effect of confinement on ammonia inversion inside C 50 ( D 5 h ) and C 60 ( I h ) fullerenes has been investigated. Calculations at the DFT(M06-2X)/6-311G** level of theory suggest that NH 3 is stable inside both C 50 and C 60 by - 8.6 and - 23.8 kcal mol - 1 , respectively. While the barrier for inversion of the free NH 3 molecule is estimated to be 1896 cm - 1 , it increases to 1972 cm - 1 and 2108 cm - 1 , respectively, inside C 50 and C 60 . The results also reveal that the magnitude of splitting of the bound states below the barrier in the symmetric double-well potential decreases inside both the C 50 and C 60 cages.

BOUND states; FULLERENES

European Physical Journal D (EPJ D), 2021, Vol 75, Issue 3, pN.PAG

1434-6060

Academic Journal

10.1140/epjd/s10053-021-00118-3