title: Theoretical probing of deltahedral closo-auroboranes B(x)Au(x)2- (x = 5-12).
abstract: Using density functional theory calculations, here we show that a series of B(x)Au(x)2- (x = 5-12) dianions possesses structure and bonding similar to the famous deltahedral closo-borane cages, B(x)H(x)2-. Effective atomic charges on Au in B(x)Au(x)2- are very similar to those on H in B(x)H(x)2-, indicating that Au in the closo-auroboranes is indeed analogous to H in the closo-boranes. The present theoretical predictions of B(x)Au(x)2- suggest that the closo-auroborane species are viable new chemical building blocks that may be synthesized in bulk. The Au atoms in the closo-auroboranes represent highly atomically dispersed Au and may potentially exhibit novel catalytic and chemical properties.
authors.affiliation: Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA.
authors.forename: Dmitry Yu
authors.initials: DY
authors.lastname: Zubarev
authors.forename: Jun
authors.initials: J
authors.lastname: Li
authors.forename: Lai-Sheng
authors.initials: LS
authors.lastname: Wang
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Boldyrev