Computational study of BN nanocone

Curved nano-scale structures like nanotubes and nanocones attractedthe scientific and technological interests due to their uniqueelectronic and mechanical properties [1-4]. After the discovery ofcarbon nanotubes, nanocones were observed as caps at the end ofnanotubes in 1992 [5]. A flat surface resulting in one or moretopological defects around the apex can be a specific way to buildcones. For carbon nanocones, square and pentagonal rings are mostcommon defects [6-7]. Similar structures can be obtained byreplacing B and N atoms instead of C atoms [8]. Since boron nitride(BN) nanocones are isoelectronic with carbon and consist of B-N, BBand N-N covalent bonds, their physical, chemical and electronicproperties are comparable to those of carbon nanocones [9-12]. It isbelieved that BN nanostructures could have better electronic qualitiesthan C counterparts. BN nanocones can be used as field emissionelectron sources because of their geometrical dependence totopological defect which is located at the apex [13]. Within thiswork, we study the electronic structure properties of BN nanoconesby density functional theory (DFT) calculations of the electric fieldgradient (EFG) tensors at the sites of various 11B and 14N nuclei.