Ab initio investigations on bimetallic mononuclear superalkali clusters
2020; Elsevier BV; Volume: 759; Linguagem: Inglês
10.1016/j.cplett.2020.138049
ISSN1873-4448
Autores Tópico(s)Inorganic Fluorides and Related Compounds
ResumoBimetallic mononuclear MFM′ and MOM′2 clusters (M, M′ = Li, Na or K, and M ≠ M′) along with their cations have been systematically studied using ab initio MP2 and CCSD methods. These clusters are stable against dissociation to M + FM′, MF + M′ and M + OM′2 fragments. Both MFM′ and MOM′2 clusters possess superalkali nature as their ionization energies (IEs) lie in the range 3.63–3.19 eV and 3.26–2.84 eV, respectively. These IEs are empirically related to those of their parent systems, i.e., FM2 and OM3. These findings should be useful for further studies on such bimetallic superalkalis.
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