DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes
| Автори | I.K. Petrushenko |
| Приналежність | Physical and Technical Institute, Irkutsk National Research Technical University, 83, Lermontov st., 664074 Irkutsk, Russia |
| Е-mail | igor.petrushenko@istu.edu |
| Випуск | Том 8, Рік 2016, Номер 3 |
| Дати | Одержано 04.05.2016, опубліковано online - 03.10.2016 |
| Посилання | I.K. Petrushenko, J. Nano- Electron. Phys. 8 No 3, 03031 (2016) |
| DOI | 10.21272/jnep.8(3).03031 |
| PACS Number(s) | 31.15.E –, 61.48. – c, 62.20.de,71.15.Mb |
| Ключові слова | DFT (34) , PBE (6) , Single-walled carbon nanotube (2) , Boron nitride nanotube, Young’s modulus (3) . |
| Анотація | This paper presents quantum chemistry study on structural and mechanical properties of a series of single-walled carbon nanotubes (SWCNTs) and boron nitride nanotubes (BNNTs) functionalized with carbenes. At the PBE/SVP level, the obtained data on pristine nanotubes are in good accordance with the results of previous experimental and theoretical studies. The calculations show that carbenes functionalization, in general, distorts both SWNCTs and BNNTs frameworks, but there exists the difference between ‘axial’ and ‘circumferential’ functionalization. It turns out that in both cases elastic properties diminish with increasing concentration of adsorbents, however, the functionalized SWCNTs and BNNTs remain strong enough to be suitable for reinforcement of composites. |
|
Перелік посилань |
Інші статті цього номера
1) Thermodynamics of Nucleation of Silicon Carbide Nanocrystals during Carbonization of Porous Silicon [03001-1-03001-4]2) Vector-matrix Analytical Model Recognitions of Nanoparticles of Silver on Polyester Fibers on Polarizing Raman Ranges [03002-1-03002-4]
3) Quantum-chemical Calculations of the Adsorption of CO on the Metal Oxide Clusters [03003-1-03003-4]
4) Magnetic Properties and Local Parameters of Crystal Structure for BaFe12O19 and SrFe12O19 Hexagonal Ferrites [03004-1-03004-4]
5) Динаміка гратки кристалу Ag8SnSe6 [03005-1-03005-6]
6) The Melting of Cluster Systems and Nanoparticles Models Pair Potential with an Effective Potential Well [03006-1-03006-4]
7) Degradation of Structure of Magnetron Ni and Cr Nanofilms at their Heating on Air [03007-1-03007-4]
8) Magnetic and Electrical Characteristics of Bismuth Ferrite, Depending on the Impurities, Method of Preparation and Size of the Nanoparticles [03008-1-03008-4]
9) Фрактальність поверхонь зламів алюмінію і титану опромінених інтенсивним електронним пучком [03009-1-03009-5]
10) Characteristic Features of Nanoscale Сarbide Inclusions Nucleation and Growth When Carburizing Steels [03010-1-03010-4]
11) Formation of the Electric Field Distribution in Thin Electro-Optic Layers for Precision Correction their Optical Characteristics [03011-1-03011-4]
12) Carrier Scattering Mechanisms in Bismuth Films Doped with Tellurium [03012-1-03012-5]
13) Obtaining Hexagonal Ferrites for Substrates Microstrip Microwave Devices of mm-Range of LTCC-technology [03013-1-03013-4]
14) Study of the Optical Properties and Structure Zinc Oxide Thin Films Prepared by Spin Coating Technique [03014-1-03014-4]
15) Вплив легування конденсатів міді перехідними металами Co, Mo, Ta на структуру і залежність Холла-Петчa [03015-1-03015-4]
16) LTCC-technology for Producing Hexaferrites [03016-1-03016-6]
17) Морфологічні та електрохімічні властивості вуглецевих електродних матеріалів, отриманих на основі лактози [03017-1-03017-7]
18) Deposition of Alumina-titania Nanostructured Coating by a New Multi-chamber Gas-dynamic Accelerator [03018-1-03018-4]
19) Optical Coefficients and PL Spectra with Variation in Ga-content in GaSeTe Thin Films: Visible Spectrum [03019-1-03019-5]
20) Free Reducing Agent, One Pot, and Two Steps Synthesis of Ag@SiO2 Core-shells using Microwave Irradiation [03020-1-03020-4]
21) The Mechanism of Introduction of Iron and Copper Atoms into the Interlayer Space of Ir-Pyrolyzed Acrylonitrile Nanopolymer [03021-1-03021-4]
22) Електрофізичні та магніторезистивні властивості плівок сплаву Ni80Fe20 [03022-1-03022-5]
23) Practical Analysis of the Properties of Nanoscale Electronic Elements Aimed at their Application when Designing Parallel Architecture Computing Systems [03023-1-03023-4]
24) Спектри фото- і термостимульованої люмінесценції нанокристалів CdS1 – xSex, вкраплених у боросилікатне скло [03024-1-03024-8]
25) A New Nonrelativistic Investigation for Spectra of Heavy Quarkonia with Modified Cornell Potential: Noncommutative Three Dimensional Space and Phase Space Solutions [03025-1-03025-9]
26) Кристалічна структура, електрофізичні та магніторезистивні властивості плівкових високоентропійних сплавів [03026-1-03026-5]
27) Thickness-dependent Electrical and Piezoelectric Properties of Lead-Free Ferroelectric Ba0.8Sr0.2TiO3 Thin Films [03027-1-03027-5]
28) Design a New Configuration of Micro Strip Rectangle Patch Antenna on Different Thickness Substrate for Telemedicine Applications [03028-1-03028-4]
29) Особливості термомагнітної поведінки високоентропійного сплаву CrMnFeCoNi [03029-1-03029-8]
30) Магніторезистивні властивості нанорозмірних плівкових матеріалів: варіювання вимірювальних струмів та мінімізація електронних шумів [03030-1-03030-4]
31) Фотоелектричні властивості гетеропереходів власний оксид - p-In4Se3 [03032-1-03032-4]
32) Influence of the Composition on the Thermoelectric and Electro-physical Properties of Ge-Sb-Te Thin Films for Phase Change Memory Application [03033-1-03033-4]
33) Physical Properties of Film Alloys Based on Ferromagnetic and Noble Metals (Review). І. Film Materials Based on Fe and Ag or Au [03034-1-03034-11]
34) Structure of Carbon Nanotubes in Colloidal Solutions under the Influence of a Constant Electric Field [03035-1-03035-3]
35) AlGaN Heterostructure Optimization for Photodetectors [03036-1-03036-4]
36) Synthesis of Nanoparticles of Fe-Co-Ni Three-component Alloy Capsulated Into Carbon Matrix of Fe-Co-Ni/C Nanocomposites [03037-1-03037-3]
37) Femtosecond Laser Crystallization of Boron-doped Amorphous Hydrogenated Silicon Films [03038-1-03038-3]
38) Структурна інженерія багатоперіодних покриттів ZrN/MoN [03039-1-03039-4]
39) Modeling of Magnetic Field Influence on Electrophysical Effects in Magnetoimpedance Microwires [03040-1-03040-5]
40) Формування приладових наноструктур спін-клапанного типу на основі Со і Сu [03041-1-03041-5]
41) Two-dimensional Few-circle Optical Pulses of Bessel Profile in Bragg- environment with Carbon Nanotubes [03042-1-03042-4]
42) Influence of Ultrasonic Treatment on Electromagnetic Characteristicsof Composites Based on Multiwall Carbon Nanotubes at Wide Range of Frequencies (100 Hz – 258 GHz) [03043-1-03043-3]
43) Modeling the Permittivity of Ferrite-Dielectric Composites [03044-1-03044-3]
44) Багатошарові нітридні покриття (TiZrNbHf)N/MoN [03045-1-03045-6]
45) Numerical Approach of the Influence of Geometric Properties on the Absorbing in Photonic Crystal [03046-1-03046-5]
46) The Mechanism of Interaction of Esters of Methacrylic Acid with Carbon Nanotubes to Create a New Polymer Composite Material [03047-1-03047-3]
47) Assessment of Reliability of Recognition of Nanoparticles of Silver on Polyester Fibers on Two-dimensional Models and Experimental Data of the Raman Ranges [03048-1-03048-3]
48) Basic Principles of Betavoltaic Elements and Prospects of their Development [03049-1-03049-3]
49) Спінові збудження у дисипативних феромагнітних нанооболонках [03050-1-03050-4]
50) The Photoluminescence Properties of Ablated ZrO2 Nanoparticles [03051-1-03051-2]
51) Dependence of Nanoparticles Synthesis Energy Consumption in the Gas Spark Discharge on Circuit Parameters [03052-1-03052-3]
52) Method of Obtaining a Composite Material Based on Small-Dispersed Particles [03053-1-03053-3]
53) The Micro and Nano- defects Formation during Czochralski Growth [03054-1-03054-3]
54) Spectrum Features of Forced Oscillations of Microdroplet Aggregates in Magnetic Fluids [03055-1-03055-3]
55) X-ray Microanalysis of Sintered Nanocomposite Materials from Tungsten-containing Powders [03056-1-03056-3]
