Functionalization of single-walled (n,0) carbon and boron nitride nanotubes by carbonyl derivatives (n = 5, 6): a DFT study

Abstract

By using density functional theory calculations, the chemical functionalization of finite-sized (5,0) and (6,0) carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) by different carbonyl derivatives –COX (X = H, CH3, OCH3, OH, and NH2) is studied in terms of geometrical and electronic structure properties. Also, the benefits of local reactivity descriptors is studied to characterize the reactive sites of the external surface of the tubes. These local reactivity descriptors include the electrostatic potential VS(r) and average local ionization energy ĪS(r) on the surfaces of these nanotubes. The estimated ĪS(r) values show that the functionalized CNTs tend to activate the surface toward electrophilic/radical attack. Results show that the chemical functionalization of CNTs leads to the reduction of VS(r) values and therefore enhances the surface reactivity. On the other hand, BNNTs resist chemical functionalization due to the negligible decrease in the VS,min and ĪS,min values. Generally, in contrast to BNNTs, the chemical functionalization of CNTs can considerably improve their surface reactivity. To verify the surface reactivity pattern based on the chosen reactivity descriptors, the reaction energies for the interaction of an H + ion or hydrogen radical with external surface of the functionalized CNTs and BNNTs are calculated. A general feature of all studied systems is that stronger potentials are associated with regions of higher curvature.

The Exchange-Correlation Effects on the Electronic Bands of Hybrid Armchair Single-Walled Carbon Boron Nitride Nanostructure

“…Just like CNTs, the BNNT is thermally and chemically inert, and is known for its anisotropic behavior [11]. It is an isomorph of graphene [12]. Generally, armchair SWCNTs are rarely used as pure semiconductors because of compatibility problems that arose from their hexagonal structure and isotropic nature [13].…”

Density‐functional theory study of the interaction mechanism and optical properties of flavonols on the boron nitride nanotubes

“…BNNTs, which are structure analog with carbon nanotubes (CNTs), have been the focus of extensive research area in recent years . Unlike CNTs, BNNTs are a large band gap material (∼5.5 eV) regardless of their diameter, chirality, and wall numbers .…”

“…The BNNTs have been promising potentials for applications in nano‐electronic devices and nanomedicine areas . Functional groups wrapped around BNNTs with covalent or non‐covalent interactions (NCI) can tune their properties while their activities are maintained . The so‐called molecular doping is used to produce special functions of BNNTs.…”

“…K E Y W O R D S boron nitride nanotube, DFT, flavonols, SCC-DFTB-D, TD-DFT, TD-DFTB 1 | I N TR ODU C TI ONBNNTs, which are structure analog with carbon nanotubes (CNTs), [1] have been the focus of extensive research area in recent years. [2][3][4][5][6][7][8][9] Unlike CNTs, BNNTs are a large band gap material (5.5 eV) regardless of their diameter, chirality, and wall numbers. [10][11][12] Compared with CNTs, BNNTs have outstanding mechanical properties, high thermal conductivity, and superior chemical stability.…”

“…[14][15][16] Functional groups wrapped around BNNTs with covalent or non-covalent interactions (NCI) can tune their properties while their activities are maintained. [5,[17][18][19][20] The so-called molecular doping is used to produce special functions of BNNTs.The flavonols are natural pigments with different colors. Flavonols are found ubiquitously in plants and are relevant to flower color and UV protection in plants.…”