Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of Gallium Aurides: and   

Figure 1

Low-lying isomers of (a) , (b) GaAu, (c) , (d) GaAu₂, (e) , (f) GaAu₃, (g) , and (h) GaAu₄ at the B3LYP level. Relative energies (eV) at B3LYP//B3LYP, MP2//MP2, and CCSD(T)//B3LYP are also indicated (bond lengths in angstrom and bond angles in degree).

(a)

(b) GaAu

(c)

(d)

(e)

(f)

(g)

(h)