✍ Scribed by Y.S. Li; D. Tománek
No coin nor oath required. For personal study only.
We calculate the interaction between encapsulated Li, K and 0 atoms and the Csc cage in M@Cso endohedral complexes from first principles. The M-&s bond is purely ionic for K, and has only a small covalent contribution for Li. The K and Li atoms are confined within the nearly sperical potential well, and exhibit low-frequency rolling and high-frequency rattling vibrational modes. Oxygen prefers to bind on a C-C bridge site by a strongly covalent epoxy bond which locally modifies the cage and leads to a large anisotropy in the 0-CW interaction potential.
📜 SIMILAR VOLUMES
Studies of collisions between C6o and K(np) Rydberg atoms with 35 ~ n ~< 125 indicate that C6o can attach very-low-energy electrons to form long-lived C~) ions. The rate constant for negative ion formation is observed to be small, ---10 -8 cm 3 s-i and to be independent of n pointing to s-wave captu
## Abstract The possible encapsulation of the interstellar abundant H~3~^+^ ion inside a C~60~ fullerene cage has been examined by using the Hartree‐Fock (HF) and the second order Møller‐Plesset perturbation (MP2) methods both with the 6‐31G\*\* basis set. It was found that H~3~^+^ forms various st
We propose a two-parameter model Hamiltonian to analyze the lowenergy dynamics of endohedral C fullerene complexes such as Li q @C , Na q @C ,