title: A molecular dynamics study of the structural dependence of boron oxide nanoparticles on shape.
abstract: Molecular dynamics simulation is employed to study the effect of varying nanoparticle shape on the structure of boron oxide nanoparticles. Two nanoshapes are investigated and compared: a sphere of diameter 16 A and a cube of dimension 16 x 16 x 16 A. A many-body polarization model is employed within the simulation, accounting for dipole moments induced by local electric fields. The resulting network is described by a short-range structure consisting of planar BO(3) units, while the intermediate-range structure is described by six-membered planar boroxol rings. Both the fraction of boroxol rings and their locations differ between the two nanoshapes. All planar boroxol rings within the spherical simulation are located on the interior, while planar rings within the cubic simulation aggregate to the cube walls. In addition, structural differences appear between the two shapes at longer ranges, including the formation of "layers" aligned parallel to the walls of the cube, reminiscent of both the low-density crystalline phase and the high-density amorphous form of boron oxide.
authors.affiliation: Department of Chemical Engineering, The Pennsylvania State University, University Park, PA 16802, USA.
authors.forename: Susan K
authors.initials: SK
authors.lastname: Fullerton
authors.forename: Janna K
authors.initials: JK
authors.lastname: Maranas
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D003198:Computer Simulation; D007700:Kinetics; D046911:Macromolecular Substances / Q000032:analysis / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D013329:Structure-Activity Relationship
chemical_list: D001896:Boron Compounds; D046911:Macromolecular Substances; C042168:boron oxide