Ab initio prediction of novel alkalides FLi2-M-Li2F (M = Li, Na and K)

作者：Srivastava Ambrish Kumar; Misra Neeraj^*

来源：Chemical Physics Letters, 2015, 639: 307-309.

DOI：10.1016/j.cplett.2015.09.046

Alkalides are compounds possessing anionic alkali metals (Li-, Na-, K-, etc.). We have predicted a new class of inorganic alkalides by sandwiching alkali atoms between Li2F superalkali clusters. These FLi2-M-Li2F systems (M = Li, Na and K) are found to be stable in which M possesses anionic charge of -0.69e to -0.36e. The ionization potentials of these alkalides are lower than those of M and decrease with the increase in atomic number of M whereas their mean polarizabilities increase exceeding to 10(3) a.u. for M = K. Thus, superalkali clusters can be employed to design novel alkalides with interesting electronic properties.

• 出版日期2015-10-16