Theoretical Investigation of the Interfacial Properties of Boron Nitride




Nanomaterials, Boron-nitride, DFT, Elastic properties, Stability


Hybrid systems of boron-nitride nanotubes (BNNTs) and biological compounds are well-suited for abroad range of applications. First-principles methods are used to characterize the interface of these hybrid systems. Previous work has shown that the sensing capabilities of pristine BNNT are limited by long-ranged interactions. In this study, the surfaces of pristine and functionalized BNNTs are investigated. The surfaces of the functionalized BNNTs give new properties to the tubes, which may enhance their sensing capabilities, while retaining their stability and chemical inertness. The calculated elastic properties exhibit anisotropic mechanical properties that surpass graphene in the armchair direction. For the calculations 2D and 3D, Au6, Au10, Au12, Au14 and Au16 clusters were selected. Their properties were analyzed in a free-standing configuration and on a substrate of h-BN.


Kroto HW, Heath JR, O’Brien SC, Curl RF, Smalley RE. C60: Buckminsterfullerene. Nature. 1985;318:162-3.

Tallentire J. The new “Gold Rush”: graphene's research renaissance. Graphene. 2022:135-62.

Novoselov KS, Geim AK, Morozov SV, Jiang DE, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA. Electric field effect in atomically thin carbon films. Science. 2004;306:666-9.

Xia T, Li N, Nel AE. Potential health impact of nanoparticles. Annual Review of Public Health. 2009;30:137-50.

White A. The materials genome initiative: one year on. MRS Bulletin. 2012;37:715-6.

Haunschild R, Barth A, Marx W. Evolution of DFT studies in view of a scientometric perspective. Journal of Cheminformatics. 2016;8:1-2.

Schrödinger E. An undulatory theory of the mechanics of atoms and molecules. Physical Review. 1926;28:1049-70.

Dirac PA. Note on exchange phenomena in the Thomas atom. Mathematical Proceedings of the Cambridge Philosophical Society. 1930;26:376-85.

Zhong X, Mukhopadhyay S, Gowtham S, Pandey R, Karna SP. Applicability of carbon and boron nitride nanotubes as biosensors: effect of biomolecular adsorption on the transport properties of carbon and boron nitride nanotubes. Applied Physics Letters. 2013;102:133705.

Singla P, Riyaz M, Singhal S, Goel N. Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction. Physical Chemistry Chemical Physics. 2016;18:5597-604.

Xie HJ, Lei QF, Fang WJ. Intermolecular interactions between gold clusters and selected amino acids cysteine and glycine: a DFT study. Journal of Molecular Modeling. 2012;18:645-52.

Waters K, Pandey R, Karna SP. Amino acid analogue-conjugated BN nanomaterials in a solvated phase: first principles study of topology-dependent interactions with a monolayer and a (5, 0) nanotube. ACS Omega. 2017;2:76-83.

Lee CH, Zhang D, Yap YK. Functionalization, dispersion, and cutting of boron nitride nanotubes in water. The Journal of Physical Chemistry C. 2012;116:1798-804.

Sainsbury T, Satti A, May P, Wang Z, McGovern I, Gun’ko YK, Coleman J. Oxygen radical functionalization of boron nitride nanosheets. Journal of the American Chemical Society. 2012;134:18758-71.

Slocik JM, Naik RR. Probing peptide–nanomaterial interactions. Chemical Society Reviews. 2010;39:3454-63.

Hilder TA, Gaston N. Interaction of boron nitride nanosheets with model cell membranes. ChemPhysChem. 2016;17:1573-8.

Pseudopotential from Wikipdia.

Guo GY, Lin JC. Systematic ab initio study of the optical properties of BN nanotubes. Physical Review B. 2005;71:165402.




How to Cite

Jamiati, M. (2022). Theoretical Investigation of the Interfacial Properties of Boron Nitride. Advanced Journal of Science and Engineering, 3(1), 65–71.