Abstract:Although it has been predicted that boron nitride clusters (i.e., BiNi, i = 12-24) are capable of forming stable periodic structures, little is known about the electronic and vibrational properties of these solids. In this work, a quantum mechanical study of the B12N12 system using periodic models is presented to theoretically characterize this material and determine its potential applications such as the ability to absorb guest molecules such as molecular hydrogen. All the calculations were performed with the… Show more
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