The Ultra-Small Armchair Boron Nitride Nanotubes Study Using a Density Functional Theory Method.

Boron Nitride ◽

Bulk Density ◽

Density Functional ◽

Theoretical Study ◽

Theory Method ◽

Functional Theory ◽

Sublimation Energy ◽

The Density Functional Theory

В работе проведено теоретическое исследование новых полиморфных разновидностей нитрида бора, имеющих алмазоподобные структуры. В результате расчетов методом теории функционала плотности в градиентном приближении была установлена возможность устойчивого существования четырех новых структурных разновидностей нитрида бора: BN - LA4, BN - LA5, BN - LA6 и BN - LA7 . Энергия сублимации новых BN фаз варьируется в диапазоне от 16,85 до 17,84 эВ/(BN), ширина запрещенной зоны - от 4,34 до 6,07 эВ. Объемная плотность BN полиморфов изменяется от 3,020 до 3,452 г/см. The article presents a theoretical study of new polymorphic varieties of boron nitride with diamond-like structures. As a result of calculations by the density functional theory method in the gradient approximation, the possibility of stable existence of four new structural varieties of boron nitride: BN - LA4, BN - LA5 , BN - LA6, and BN - LA7 was established. The sublimation energy of new BN phases varies in the range from 16,85 to 17,84 eV/(BN), the band gap is from 4,34 to 6,07 eV. The bulk density of BN polymorphs varies from 3,020 to 3,452 g/cm.

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207322666190930113200 ◽

2019 ◽

Vol 22 (7) ◽

pp. 470-482

Author(s):

Samereh Ghazanfary ◽

Fatemeh Oroojalian ◽

Rezvan Yazdian-Robati ◽

Mehdi Dadmehr ◽

Amirhossein Sahebkar

Keyword(s):

Boron Nitride ◽

Vitamin C ◽

Electric Field ◽

External Electric Field ◽

Lipoic Acid ◽

Density Functional ◽

Cell Interaction ◽

Boron Nitride Nanotubes ◽

Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

First Order Hyperpolarizabilities, NPA and Fukui Functions of Cyclohexanone by Density Functional Theory Method

Acta Physica Polonica A ◽

10.12693/aphyspola.127.748 ◽

2015 ◽

Vol 127 (3) ◽

pp. 748-752 ◽

Cited By ~ 4

Author(s):

Rubarani P. Gangadharan ◽

S. Sampath Krishnan

Keyword(s):

Density Functional ◽

Theory Method ◽

Functional Theory ◽

Fukui Functions ◽

First Order

Zig-zag boron nitride nanotubes functionalization with acetylene molecules: a density functional theory study

Adsorption ◽

10.1007/s10450-018-9985-7 ◽

2018 ◽

Vol 25 (1) ◽

pp. 63-74 ◽

Cited By ~ 2

Author(s):

R. Ponce-Pérez ◽

Gregorio H. Cocoletzi ◽

Noboru Takeuchi

Keyword(s):

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory

Theoretical Study of Stability, Tautomerism, Equilibrium Constants (pKT) of 2-Thiouracil in Gas Phase and Different Solvents (Water and Acetonitrile) by the Density Functional Theory Method

American Chemical Science Journal ◽

10.9734/acsj/2013/2905 ◽

2013 ◽

Vol 3 (2) ◽

pp. 137-150 ◽

Cited By ~ 8

Author(s):

N. Babu

Keyword(s):

Gas Phase ◽

Density Functional ◽

Theoretical Study ◽

Equilibrium Constants ◽

Theory Method ◽

Functional Theory ◽

The Density Functional Theory

Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application totrans-Penta-2,4-dieniminium Cation

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00217 ◽

2018 ◽

Vol 14 (9) ◽

pp. 4499-4512 ◽

Cited By ~ 17

Author(s):

Michael Filatov ◽

Seung Kyu Min ◽

Kwang S. Kim

Keyword(s):

Density Functional ◽

Theory Method ◽

Nonadiabatic Dynamics ◽

Functional Theory ◽

Classical Formalism

Study of Thermodynamic Properties of Superhard w-BC2N

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.750-752.1141 ◽

2013 ◽

Vol 750-752 ◽

pp. 1141-1145

Author(s):

Ai Ling Ding ◽

Feng Li ◽

Chun Mei Li ◽

Jing Ao ◽

Zhi Qian Chen

Keyword(s):

Heat Capacity ◽

Thermodynamic Properties ◽

Density Functional ◽

Local Density ◽

Debye Model ◽

Theory Method ◽

Density Approximation ◽

Functional Theory

We investigate the thermodynamic properties of superhard w-BC2N by using ab initio plane-wave pseudopotential density functional theory method within local density approximation (LDA). Through the quasi-harmonic Debye model, we investigate the thermodynamic properties of w-BC2N. The variation of the thermal expansion, the heat capacity and the Gruneisen parameter γ with pressure P and temperature T, and many other thermodynamic parameters of w-BC2N are obtained systematically.