Chemical trends in gold alkali alloys — a DFT-study on stability and charge transfer Part II: Gold alkali alloys of the formula MAu5

摘要: Abstract Gold alkali alloys of the formula MAu5 have not roused same interest as gold MAu. Only 30 years after their discovery by Kienast and Verma, single crystal data for KAu5 RbAu5 first became available. Until now all further efforts to synthesize NaAu5 CsAu5 failed; moreover, there been no theoretical investigations in these systems. Within framework density functional theory (DFT) (with local approximation (LDA) norm-conserving, scalar-relativistic pseudopotentials) we focus our on stability class compounds. For that purpose consider experimental hypothetical compounds with calculations, determining equilibrium unit cell volumes lattice constants investigating valence charge transfer. We present results concerning special emphasis unknown phases CsAu5.