Dynamic motion of La atom inside the C-74 (D (3h)) cage: a relativistic DFT study
The interaction between lanthanum atom (La) and C-74 (D (3h)) was investigated by all-electron relativistic density function theory (DFT). With the aid of the representative patch of C-74 (D (3h)), we studied the interaction between C-74 (D (3h)) and La and obtained the interaction potential. Optimized structures show that there are three equivalent stable isomers, with La located about 1.7 off center. There is one transition state between every two stable isomers. According to the minimum energy pathway, the possible movement trajectory of La atoms in the C-74 (D (3h)) cage was explored. The calculated energy barrier for La atoms moving from the stable isomer to the transition state is 18.4 kcal mol(-1). In addition, the dynamic NMR spectra of La@C-74 according to the trajectory was calculated.
relativistic dft dynamic nmr la@c-74 energy potential surface