Ab Initio Investigations on the Stabilities of AuO_n~(q-) (q=0 to 3; n=1 to 4) Species: Superhalogen Behavior of AuO_n (n≥2) and Their Interactions with an Alkali Metal

摘要

Theoretical density functional calculations are performed on AuO_n~(q-) species for q=0-3 and n=1-4 in various spin states. AuOn species are found to be relatively more stable in their mono-anionic forms and behave as superhalogens for n≥2. The maximum oxidation state of Au is found to be +7 in these species, but limited to +5. This fact is explained by considering interactions of AuO_n superhalogens with K atom and which leads to the formation of more stable KAuO_n complex up to n=3, only. Thus, the present study is expected not only to motivate the synthesis of a new class of salts but also to assign the maximum oxidation state of gold.