On reactivity of superatom Be₈C with nucleophiles to produce hydrogen

Abstract

A new superatom, namely Be 8 C, has been characterized in terms of electronic structure, stability, and especially, chemical behavior. Intriguingly, both Be 8 C compounds and reactivity of Be 8 C with hydrochloric acid to release H 2 are found to mimic zinc chemistry. On the other hand, the reaction of Be 8 C with water is also favorable both kinetically and thermodynamically, showing higher reactivity of Be 8 C compared with Zn. Both Langmuir-Hinshelwood and Eley-Rideal-like mechanisms are possible for the studied reactions, and the latter mechanism is preferred over the former one as it involves one less reaction step and has a larger overall exothermcity and lower activation barrier for H 2 formation. This comparative study unravels the similarities and differences between superatoms and atoms from a new perspective and suggests a promising research direction in superatom chemistry.

Dual-Valence Characteristics of Be11: Tin/Lead-like Superatom

“…The results show that the EA and IP are 1.66 and 5.99 eV, respectively; they are lower by 0.03 eV than that of the dual-valence superatom reported by ref . It should also be stressed that the practicality of the cost-effective B3PW91 method for beryllium clusters has been proved in other papers. − Therefore, we believe that employing the CCSD­(T)//B3PW91/6-311+G­(d) level for this research is justified, and thus, the results presented in this contribution can be considered to be reliable.…”