title: Boron monoxide dimer as a building block for boroxine based buckyballs and related cages: a theoretical study.
abstract: B3LYP/DZP level calculations are used to predict B2O2cage oligomers, which are constructed from polyhedra by locating their B-B bonds at edge midpoints and three oxygen atoms at each degree 3 vertex. The stability of such cage oligomers depends highly on the B2nOn(n = 3, 4, 5) cavities corresponding to the polyhedral faces. All such polyhedral oligomers are found to have larger cohesive energies (Ec's) than corresponding planar structures, except for the smallest (B2O2)6tetrahedron with extremely high strain arising from the four B6O3cavities forming the tetrahedron faces. Promising (B2O2)ncages with the highest cohesive energies include pentagonal dodecahedral (B2O2)30(c-B30) with B10O5cavities, truncated octahedral (B2O2)36(t-B36-2) with B8O4cavities, and truncated icosahedral (B2O2)90(t-B90) with B10O5cavities. However, smaller (B2O2)noligomers are also expected to exhibit cage structures having B8O4or even B6O3cavities because of their large Ec(s).
authors.affiliation: College of Chemistry & Pharmacy, Northwest A&F University, Yangling, Shaanxi 712100, P. R. China. zhangzhong6@126.com.
authors.forename: Y
authors.initials: Y
authors.lastname: Liu
authors.affiliation: College of Chemistry & Pharmacy, Northwest A&F University, Yangling, Shaanxi 712100, P. R. China. zhangzhong6@126.com.
authors.forename: C
authors.initials: C
authors.lastname: Liu
authors.affiliation: College of Chemistry & Pharmacy, Northwest A&F University, Yangling, Shaanxi 712100, P. R. China. zhangzhong6@126.com.
authors.forename: L
authors.initials: L
authors.lastname: Pu
authors.affiliation: College of Chemistry & Pharmacy, Northwest A&F University, Yangling, Shaanxi 712100, P. R. China. zhangzhong6@126.com.
authors.forename: Z
authors.initials: Z
authors.lastname: Zhang
authors.affiliation: Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA. rbking@uga.edu.
authors.forename: R B
authors.identifier: http://orcid.org/0000-0001-9177-5220
authors.initials: RB
authors.lastname: King