The European Physical Journal D ( IF 1.5 ) Pub Date : 2021-03-29 , DOI: 10.1140/epjd/s10053-021-00118-3 Subhasish Mallick , Brijesh Kumar Mishra , Pradeep Kumar , Narayanasami Sathyamurthy
The effect of confinement on ammonia inversion inside \(\hbox {C}_{50}\) (\(D_{5h}\)) and \(\hbox {C}_{60}\) (\(I_h\)) fullerenes has been investigated. Calculations at the DFT(M06-2X)/6-311G** level of theory suggest that \(\hbox {NH}_{3}\) is stable inside both \(\hbox {C}_{50}\) and \(\hbox {C}_{60}\) by \(-8.6\) and \(-23.8~\hbox {kcal mol}^{-1}\), respectively. While the barrier for inversion of the free \(\hbox {NH}_{3}\) molecule is estimated to be \(1896~\hbox {cm}^{-1}\), it increases to \(1972~\hbox {cm}^{-1}\) and \(2108~\hbox {cm}^{-1}\), respectively, inside \(\hbox {C}_{50}\) and \(\hbox {C}_{60}\). 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 \(\hbox {C}_{50}\) and \(\hbox {C}_{60}\) cages.
中文翻译:
封闭对氨转化的影响
限制对\(\ hbox {C} _ {50} \)(\(D_ {5h} \))和\(\ hbox {C} _ {60} \)(\(I_h \ ))富勒烯已被研究。在DFT(M06-2X)/ 6-311G **理论水平上的计算表明\(\ hbox {NH} _ {3} \)在两个\(\ hbox {C} _ {50} \)内都是稳定的和\(\ hbox {C} _ {60} \)分别是\(-8.6 \)和\(-23.8〜\ hbox {kcal mol} ^ {-1} \)。估计游离\(\ hbox {NH} _ {3} \)分子的转化障碍估计为\(1896〜\ hbox {cm} ^ {-1} \),但增加到\(1972〜 \ hbox {cm} ^ {-1} \)和\(2108〜\ hbox {cm} ^ {-1} \)分别位于\(\ hbox {C} _ {50} \)和\(\ hbox {C} _ {60} \)内部。结果还表明,在对称双阱势垒中,势垒以下的束缚态分裂的幅度在\(\ hbox {C} _ {50} \)和\(\ hbox {C} _ { 60} \)笼子。