Home – Home – Jornals – Journal of Structural Chemistry 2011 number 6

Within density functional theory by an ab initio molecular dynamics method (SIESTA code) the features of structural, electronic properties and chemical bonding in lithium metallates Li₂MO₃ (M = Ti, Zr, Sn) are studied, as well as of their protonated forms Li_2-xH_xMO₃ at all possible H⁺ → Li⁺ substitutions. With the use of the calculated crystal orbital overlap populations and the formation energies of Li_2-xH_xMO₃ the most preferred H⁺ → Li⁺ substitutions in Li₂MO₃ metallates are discussed.