The Host-Guest Complexes of Various Carbon Nanotubes (CNTs) and Boron Nitride Nanotubes (BNNTs) with Water at DFT Levels (original) (raw)

First-Principles Study of Water Nanotubes Captured Inside Carbon/Boron Nitride Nanotubes

Langmuir : the ACS journal of surfaces and colloids, 2018

Water confined to nanopores such as carbon nanotubes (CNTs) exhibits different states, enabling the study of solidlike water nanotubes (WNTs) and the potential application of their properties due to confined effects. Herein, we report the interfacial interaction and particular stabilized boundaries of confined WNTs within CNTs and boron nitride nanotubes (BNNTs) using first-principles calculations. We demonstrate that the intermolecular potential of nanotube walls exerts diameter-dependent additive or subtractive van der Waals (vdW) pressure on the WNTs, altering the phase boundaries. Our results reveal that the most stable WNT@CNT is associated with a CNT diameter of 10.5 Å. By correlating the stability of WNTs with interfacial properties such as the vdW pressure and vibrational phonon modes of confined WNTs, we decode and compare various synergies in water interaction and stabilized states within the CNTs and BNNTs, including interfacial properties of WNT@BNNTs that are more signi...

Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

Open Chemistry, 2015

Ab-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C4H4S), benzothiophene (BT; C8H6S) and dibenzothiophene (DBT; C12H8S). In the armchair model the nanotubes exhibit (n, n) chirality; here we consider n = 5. The exchange-correlation energies are treated according to the Hamprecht-Cohen-Tozer-Handy functional in the generalized gradient approximation (HCTH-GGA). A base function with double polarization is used. The geometry optimization of (5,5) BNNT-X; X = T, BT and DBT has been carried out using the minimum energy criterion in 5 different configurations of the molecules adsorbed on the nanotube. Our computer simulations have found that the preferential adsorption site of the molecule on the nanotube surface is the parallel configuration for BT and DBT, and at one nanotube end for the T fragment,...

A first principles study on organic molecule encapsulated boron nitride nanotubes

The Journal of Chemical Physics, 2008

The electronic structures of boron nitride nanotubes (BNNTs) doped by organic molecules are investigated with density functional theory. Electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band edge, which makes the doped system a p-type semiconductor. However, with typical nucleophilic organic molecules encapsulation, only deep occupied molecular states but no shallow donor states are observed. There is a significant electron transfer from BNNT to electrophilic molecule, while the charge transfer between nucleophilic molecule and BNNT is neglectable. When both electrophilic and nucleophilic molecules are encapsulated in the same BNNT, large charge transfer between the two kinds of molecules occurs. The resulted small energy gap can strongly modify the transport and optical properties of the system.

Theoretical investigations on the tip-functionalised carbon nanotubes interacting with water

International Journal of Nanoparticles, 2008

Interactions between single-walled carbon nanotubes (SWNTs) and water molecules were studied using first principle calculations and molecular dynamics simulations. The SWNTs were modelled by varying the diameter ranging from the chiral vector (6, 0) to (9, 0) and by modifying the tube ends terminated with hydroxyl (-OH) and carboxyl (-COOH) functional groups. Water and SWNT molecules were modelled using the SPC model and a flexible model based on the OPLS force field respectively. The first principle NBO charges were used for describing the tube-water electrostatic interactions. The results indicate that the movement of water into the COOH-SWNT is rather different from the pristine and OH-functionalised nanotubes. Water molecules prefer to localise around the SWNT's tips than other parts. Hydrophilic behaviour of functionalised SWNT is improved over the pristine tube in agreement with experiments. The COOH-SWNT also shows the confinement of water molecules that may be useful for H 2 O transport.

The preferential permeation of ions across carbon and boron nitride nanotubes

Chemical Physics, 2012

The preferential permeation of Ca 2+ and Cl À ions across (7, 7) and (8, 8) carbon and boron nitride nanotubes have been investigated by molecular dynamics simulation method. The simulated systems composed from a carbon, or boron nitride nanotube inserted in a silicon nitride membrane immersed in the aqueous ionic solution, in the presence of an electrical field. The water structure inside nanotubes has been analyzed and the retention time of the ions, the radial distribution functions and normalized transport rate of water with respect to the number of transported ions have been calculated. The results show that the permeation of ions across the nanotubes is dependent on the diameter of the considered nanotubes. The considered nanotubes have been fixed in a silicon-nitride membrane and an external electrical field has been applied on the systems along the axis of nanotubes.

Structural Study of Boron-Nitride Nanotube with Magnetic Resonance (NMR) Parameters calculation via Density Functional Theory method (DFT)

akademik.unsri.ac.id

A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11 B and 15 N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.

Bundlet Model of Single- Wall Carbon, BC2N and BN Nanotubes, Cones and Horns in Organic Solvents

Journal of Nanomaterials & Molecular Nanotechnology, 2013

The existence of Single-wall C-nanocones (SWNCs), especially nanohorns (SWNHs) and BC 2 N/Boron Nitride (BN) analogues is discussed in organic solvents in cluster form. A theory is developed based on the bundlet model, describing distribution function by size. The phenomena present unified explanation in the model, in which free energy of (BC 2 N/BN-)SWNCs involved in cluster, is combined from two components: volume one proportional to the number of molecules n in cluster and surface one, to n 1/2. The model enables describing distribution function of (BC 2 N/BN-)SWNC clusters by size. From geometrical differences, bundlet [(BC 2 N/BN-)SWNCs]/ droplet (C 60 /B 15 C 30 N 15 /B 30 N 30) models predict dissimilar behaviours. Various disclination (BC 2 N/BN-)SWNCs are studied via energetic/ structural analyses. Several (BC 2 N/BN-)SWNC's ends are studied, which are different because of closing structure and arrangement type. Packing efficiencies and interaction-energy parameters of (BC 2 N/BN-)SWNCs/SWNHs are intermediate between C 60 / B 15 C 30 N 15 /B 30 N 30 and (BC 2 N/BN-)Single-wall C-nanotube (SWNT) clusters: in-between behaviour is expected; however, properties of (BC 2 N/BN-)SWNCs, especially (BC 2 N/BN-)SWNHs, are calculated closer to (BC 2 N/BN-)SWNTs. Structural asymmetry in different (BC 2 N/BN-)SWNCs, characterized by cone angle, distinguishes properties of types: P2. BC 2 N/BN, especially species isoelectronic with C-analogues, may be stable.

Covalent attachments of boron nitride nanotubes through a carboxylic linker: Density functional studies

Properties of attached boron nitride (BN) nanotubes based on linking two zigzag nanotubes through a carboxylic (e(C]O)Oe) linker were investigated by performing density functional theory (DFT) calculations. The linking boron and nitrogen atoms at the edges of two zigzag BN nanotubes were linked to the e(C]O)Oe linker to make possible the attachments of two BN nanotubes together. Total energies, energy gaps, dipole moments, linking bond lengths and angles, and quadrupole coupling constants were obtained for the optimized structures to determine the properties of the attached BN nanotubes. The results indicated that different properties could be seen for the investigated models based on their linking status. For quadrupole coupling constants, the most significant changes of parameters were observed for the linking atoms among the investigated models of attached BN nanotubes.

Quantum study of boron nitride nanotubes functionalized with anticancer molecules

Physical chemistry chemical physics : PCCP, 2014

Full DFT-D2 calculations were carried out to study the interactions between single wall (10,10) boron nitride nanotubes (BNNTs) and different molecules, such as azomethine (C2H5N) and an anticancer agent (Pt(IV) complex) linked to an amino-derivative chain. The geometry of the (10,10) BNNT-azomethine and the BNNT-amino derivative system was optimised by considering different molecular configurations on the inner and outer surfaces of the nanotube. Simulation results showed that the most stable physisorption state for both molecules was located inside the nanotube in a parallel configuration. We showed also that the molecular chemisorption was possible only when the azomethine was present above two adjacent B and N atoms of a hexagon. The attachment of an azomethine plus a subsequent drug did not perturb the cycloaddition process. Moreover, all theoretical results showed that the therapeutic agent complex was not affected when it was attached onto BNNTs.

Density Functional Study of the Adsorption of Methanol and Its Derivatives on Boron Nitride Nanotubes

Adsorption Science & Technology, 2013

Changes in the structural and electronic properties of chemically modified boron nitride nanotubes (BNNTs) using methanol and its derivatives including CH 3 CH 2 CH 2 OH , CH 3 CH 2 OH, (ph)CH 2 CH 2 OH, CH 2 COOH and (CN)CH 2 CH 2 OH were investigated using density functional theory calculations. The study results showed that molecules of methanol can be chemically adsorbed on top of a sidewall B atom with an adsorption energy of −0.67 eV, which is stronger than that of carbon nanotubes. When using different derivatives of methanol, the adsorption energies and charge transfer from the adsorbate to the BNNT depending on the electron-withdrawing or electrondonating capability of the subgroups within the derivatives. Subgroups with strong electron-withdrawing capability generally lead to transfer less charge and smaller adsorption energy. The calculated density of state shows that the electronic properties of the BNNT are only slightly changed by the chemical modification. However, preservation of the electronic properties of BNNTs coupled with the enhanced solubility suggests that chemical modification of BNNTs with either methanol or its derivatives may be an effective way for purification of the BNNTs.