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Deformation of single-walled carbon nanotubes by interaction with graphene: A first-principles study

Xiao Wang, Juan Yang, Ruoming Li, Hong Jiang, Yan Li
2015 Journal of Computational Chemistry  
The interaction between single-walled carbon nanotubes (SWNTs) and graphene were studied with first-principles calculations.  ...  Both SWNTs and single-layer graphene (SLG) or double-layer graphene (DLG) display more remarkable deformations with the increase of SWNT diameter, which implies a stronger interaction between SWNTs and  ...  Keywords: single-walled carbon nanotubes Á graphene Á firstprinciples calculations Á interaction Á deformation Figure 2 . 2 Optimized structures of a) ac-SWNT (6, 6) tube and b) (20, 20) tube on SLG.  ... 
doi:10.1002/jcc.23844 pmid:25689637 fatcat:fkm3a3sa3vhbblz6xgpufvoune

First-principles study of an iron-based molecule grafted on graphene

A. Reserbat-Plantey, P. Gava, N. Bendiab, A. M. Saitta
2011 Europhysics letters  
Motivated by recent experimental studies on single molecular magnets grafted on graphene and single walled carbon nanotubes, we investigate the structural, electronic, and magnetic properties of an iron  ...  This interaction and its effects on graphene electronic properties are determined and discussed in view of the potential utilization of graphene in spintronics.  ...  Detection of single molecule magnet [17] [18] [19] by using graphene or carbon nanotubes could also be a way to probe magnetic properties at the single molecule level.  ... 
doi:10.1209/0295-5075/96/57001 fatcat:wsme3a7favbhdk3v3azaxlybve

Hydrogen storage on platinum decorated graphene: A first-principles study

S Lamichhane, N Pantha, NP Adhikari
2014 BIBECHANA  
Adsorption of gaseous/molecular hydrogen on platinum (Pt) decorated and pristine graphene have been studied systematically by using density functional theory (DFT) level of calculations implemented by  ...  With reference to the binding energy of Pt on different symmetry sites of graphene supercells, the bridge (B) site has been predicted as the best adsorption site.  ...  Acknowledgments We acknowledge the partial support from The Abdus Salam International Centre for Theoretical Physics (ICTP) through Office of External Activities within NET-56 project.  ... 
doi:10.3126/bibechana.v11i0.10389 fatcat:4lctuqhnefgi7nbwjtfg5jcic4

A First-Principle Theoretical Study of Mechanical and Electronic Properties in Graphene Single-Walled Carbon Nanotube Junctions

Ning Yang, Daoguo Yang, Liangbiao Chen, Dongjing Liu, Miao Cai, Xuejun Fan
2017 Materials  
The new three-dimensional structure that the graphene connected with SWCNTs (G-CNTs, Graphene Single-Walled Carbon Nanotubes) can solve graphene and CNTs problems.  ...  A comprehensive study of the mechanical and electrical performance of the junctions was performed by first-principles theory.  ...  Figure 1 . 1 The interconnected graphene and optimized structures of graphene single-walled carbon nanotubes (G-CNTs) of arm-33 (a), arm-60 (b), arm-40 (c), and arm-44 (d), respectively.  ... 
doi:10.3390/ma10111300 pmid:29137203 pmcid:PMC5706247 fatcat:g4egspg4yza73pqiv3ebnm664e

A First-Principles Study on Titanium-Decorated Adsorbent for Hydrogen Storage

Kai Ma, Erfei Lv, Di Zheng, Weichun Cui, Shuai Dong, Weijie Yang, Zhengyang Gao, Yu Zhou
2021 Energies  
Ti atoms are stably embedded on the double vacancy sites above and below the graphene plane, with binding energy higher than the cohesive energy of Ti.  ...  We expect that Ti-decorated double vacancy graphene can be considered as a potential hydrogen storage medium under ambient conditions.  ...  [7] proved the good hydrogen storage capacity of single-walled carbon nanotubes in 1997, a lot of studies on hydrogen storage using carbon-based materials have been conducted.  ... 
doi:10.3390/en14206845 fatcat:hynuozlmv5en7c6zcyzlchv774

Photocatalytic hydrogen production and storage in carbon nanotubes: a first-principles study

Xiaohan Song, Hongxia Bu, Yingcai Fan, Junru Wang, Mingwen Zhao
2022 RSC Advances  
The production and storage of hydrogen in CNNW/CNT core–shell structures via photocatalytic processes.  ...  Acknowledgements This study is supported by the National Natural Science Foundation of China (21833004), Basic Research Project of Natural Science Foundation of Shandong Province (ZR2018ZB0751), and the  ...  Taishan Scholar Program of Shandong Province.  ... 
doi:10.1039/d2ra02349k pmid:35755579 pmcid:PMC9175104 fatcat:glnanmgdnbacbhtvhaldhic6ua

A First Principle Study on the Adsorption of Benzoic Acid onto the (6, 6) and (5, 5) Armchair Single-Walled Carbon Nanotubes

Nosrat Madadi Mahani, Asghar Amiri, Nagmeh Noroozmahani
2017 Oriental Journal of Chemistry  
Single-walled carbon nanotubes (SWCNTs), due to their large adsorption capacity, can be used as a new type of adsorbent for the removal of various pollutants from wastewater, such as BA.  ...  The (6, 6) and (5, 5) SWCNTs, as adsorbent of the BA compound, have been investigated by theoretical calculations in this study.  ...  SWCNTs are forms of carbon with cylindrical nanostructures that can be viewed as a single rolled graphene sheet 7 .  ... 
doi:10.13005/ojc/330309 fatcat:4dsbdyko4bg7rel2dx7bkojp44

Formaldehyde adsorption on pristine, Al-doped and mono-vacancy defected boron nitride nanosheets: A first principles study

Siamak Noorizadeh, Ehsan Shakerzadeh
2012 Computational materials science  
The atoms in molecules theory (AIM) is also applied to analyze these interactions. Deformation and binding energy contributions of the adsorption energies are also evaluated separately.  ...  It is shown that although H 2 CO molecule has no considerable interaction with pristine boron nitride nanosheet, it tends to be chemisorbed to Al-doped and N-vacancy defected boron nitride sheets with  ...  Moreover, the electronic structure of vacancy defected h-BN sheet is also studied using first principles calculations [17, 18] .  ... 
doi:10.1016/j.commatsci.2012.01.017 fatcat:luv3m2wmrzf75g33hf4ipglspq

Chemical functionalization of graphene [article]

D. W. Boukhvalov, M. I. Katsnelson
2009 arXiv   pre-print
It is shown that, as a rule, 100% coverage of graphene by complex functional groups (in contrast with hydrogen and fluorine) is unreachable.  ...  Using hydrogenated graphene as a model system, general principles of the chemical functionalization are formulated and discussed.  ...  The work is financially supported by Stichting voor Fundamenteel Onderzoek der Materie (FOM), the Netherlands.  ... 
arXiv:0809.5257v2 fatcat:yq46obdhujcijitshs7l7mr234

Chiral graphene nanoribbon inside a carbon nanotube: ab initio study

Irina V. Lebedeva, Andrey M. Popov, Andrey A. Knizhnik, Andrei N. Khlobystov, Boris V. Potapkin
2012 Nanoscale  
Two mechanisms of accommodation of the GNR in the carbon nanotube, distortion of the nanotube cross-section into an elliptic shape accompanied by bending of the GNR and transformation of the GNR to a helical  ...  The dispersion-corrected density functional theory (DFT-D) is applied for investigation of structure and electronic properties of a sulfur-terminated graphene nanoribbon (S-GNR) encapsulated in a carbon  ...  A. Chuvilin for useful discussions. This work was supported by the RFBR grants 11-02-00604 and 12-02-90041-Bel.  ... 
doi:10.1039/c2nr30144j pmid:22696165 fatcat:oxt3s2oyd5bizlgwgt2ukvkcjm

Description of Adsorbed Phases on Carbon Surfaces: A Comparative Study of Several Graphene Models [chapter]

Jose L., Alberto G.
2011 Graphene Simulation  
One class of such conical structures with a particularly sharp apical angle are the single-wall carbon nanohorns (SWNH).  ...  When the adsorbed phase is a rare gas, nitrogen, carbon dioxide or, methane on simple surfaces (graphene, single walled nanotubes, or nanocones), the use of adsorption isotherm measurements to determine  ... 
doi:10.5772/21941 fatcat:rze7hw7ivzgn3cvev3eov2asfq

Self-Assembly of Graphene Nanoribbons Induced by the Carbon Nanotube [chapter]

Hui Li, Yifan Li, Wei Chen
2017 Graphene Materials - Structure, Properties and Modifications  
In this chapter, a series of molecular dynamics simulations have been carried out to explore the self-assembly of graphene nanoribbons (GNRs) induced by the single-walled carbon nanotubes (SWCNTs).  ...  Several GNRs can spiral in an SWCNT simultaneously, and two formulas have come up in this study to estimate the quantity threshold for multiple GNR spiralling.  ...  The filling snapshots of six GNRs into the unfixed SWCNT are established in Figure 1(b) where a slight deformation of carbon nanotube appears followed by the formation of a perfect single helix of GNRs  ... 
doi:10.5772/67413 fatcat:kzse757zmrgajktlykes4pleju

Patterning of graphene

Ji Feng, Wenbin Li, Xiaofeng Qian, Jingshan Qi, Liang Qi, Ju Li
2012 Nanoscale  
With more precise and scalable patterning, the prospects of integrating flat carbon (graphene) with curved carbon (nanotubes and half nanotubes) and programmable graphene folding are envisioned.  ...  Two-dimensional atomic sheets of carbon (graphene, graphane, etc.) are amenable to unique patterning schemes such as cutting, bending, folding and fusion that are predicted to lead to interesting properties  ...  Acknowledgements We appreciate helpful discussions with Jianyu Huang, and acknowledge support by NSF DMR-1120901 and AFOSR FA9550-08-1-0325. J.F. acknowledges the support from NSFC (Project 11174009).  ... 
doi:10.1039/c2nr30790a pmid:22772581 fatcat:v22poekl2fag3i2rgnmanyp7y4

From Behavior of Water on Hydrophobic Graphene Surfaces to Ultra-Confinement of Water in Carbon Nanotubes

Alia Mejri, Guillaume Herlem, Fabien Picaud
2021 Nanomaterials  
Using first-principles density functional theory combined with molecular dynamics, we develop here several simulations on different systems in order to understand the reactivity of the carbon surface in  ...  As a consequence, the functionalization of the carbon surface in the presence of an aqueous medium is activated by its protonation, then allowing the reactivity of the anion.  ...  We first modelized a (16,0) single-walled carbon nanotube with diameter of 1.35 nm where a water molecule was introduced into the confined inner space of the carbon cage.  ... 
doi:10.3390/nano11020306 pmid:33504024 fatcat:ec7a6mmeq5gqridweuli4ssauq

COMPUTER SIMULATION OF FUNCTIONALIZED CARBON NANOTUBES AND GRAPHENE

A. Kosobutsky, S. Shandakov, A. Nasibulin
2016 Science Evolution  
Nanomaterials based on carbon nanotubes (CNT) and graphenes attract a lot of attention of researchers as the materials capable to raise the development of various industries to the new level, and first  ...  This paper reviews results of theoretical studies performed using the density functional theory (DFT) methods to obtain data on the structure and electronic properties of single-walled CNT and graphene  ...  In [16, 17] the first-principles studies of SWCNT functionalized by covalent bonding with carboxyl group (-COOH) and groups containing the nitrogen atom (-NH 2 and -CONH 2 ) were performed.  ... 
doi:10.21603/2500-1418-2016-1-2-114-125 fatcat:kmkiuz7xzjdr3fvnyyl75yvohi
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