Model of B9N9 Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity
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DOI: 10.3390/molecules27051714
Abstract: In this paper, we performed the ωB97XD/def2-TZVP method with a density functional theory study on the boron–nitrogen (BN) analogues of cyclo[18]carbon. The geometric structure, polarization properties, and excitation effect were calculated in the presence of… read more here.
Keywords: electric field; external electric; geometry; model b9n9 ... See more keywords