Theoretical study on mechanical properties of polyethylene–SWCNT complexes

2016 ◽  
Vol 30 (03) ◽  
pp. 1650012
Author(s):  
Igor K. Petrushenko
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Young’S Modulus ◽  
Density Functional ◽  
Theoretical Study ◽  
Young's Modulus ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Orbital Hybridization

This paper studies the mechanical properties of polyethylene (PE)–Single-walled carbon nanotube (SWCNT) complexes by using density functional theory (DFT). At the PBE/SVP level, the Young’s modulus of the complexes is obtained as a function of PE content. It is established that, with increasing number of PE chains attached to the SWCNTs, the Young’s modulus monotonically decreases. The density of states (DOS) results show that no orbital hybridization exists between the PE chains and nanotubes. The results of this work are of importance for the design of composite materials employing SWCNTs.

The effect of halogen atom adsorption on electrical and mechanical properties of β12 borophene sheet

2018 ◽  
Vol 32 (28) ◽  
pp. 1850347 ◽  
Author(s):  
Rana Alizadeh Vajary ◽  
Meysam Bagheri Tagani ◽  
Sahar Izadi Vishkayi
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Electrical Properties ◽  
Young’S Modulus ◽  
Density Functional ◽  
Halogen Atom ◽  
Young's Modulus ◽  
Functional Theory ◽  
Halogen Atoms ◽  
Mechanical Ability

Borophene as a monolayer of boron atoms has been recently synthesized. Experimental reports show that the borophene can have different stable phases. In this paper, we study the effect of halogen atom adsorption on electrical and mechanical properties of [Formula: see text] borophene sheet using density functional theory. Adsorption of F, Cl, Br and I is considered and it is found that electronegativity and mass of halogen atom significantly affect the mechanical ability of the sheet. Young’s modulus of the sheet is decreased in the presence of halogen atoms. In addition, halogen atoms control electrical properties of the borophene sheet.

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

The Effect of Nitrogen Doping on the Elastic Properties of Silicene

2015 ◽  
Vol 245 ◽  
pp. 14-18
Author(s):  
Mary A. Chibisova ◽  
Andrey N. Chibisov
Keyword(s):  
Density Functional Theory ◽  
Bulk Modulus ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Young's Modulus ◽  
Functional Theory ◽  
Nitrogen Doped

This paper deals with the elastic properties of pure and nitrogen-doped silicene using density functional theory. During the compression (tension) from –2 to 2 GPa of pure and nitrogen-doped silicene, the corresponding values for the bulk modulus are obtained. It is found that the doping of the silicene structure with nitrogen has practically no effect on the value of its bulk modulus. However, the Young's modulus is increased of about 1.25 times.

Carbon nanotube functionalization as a route to enhancing the electrical and mechanical properties of Cu–CNT composites

Nanoscale ◽  
2019 ◽  
Vol 11 (1) ◽  
pp. 145-157 ◽  
Author(s):  
Karolina Z. Milowska ◽  
Marek Burda ◽  
Lidia Wolanicka ◽  
Paul D. Bristowe ◽  
Krzysztof K. K. Koziol
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Density Functional Theory Calculations ◽  
Electrical Performance ◽  
Functional Theory

Density functional theory calculations supported by sonication experiments show that nitrogen doping of CNTs can effectively improve adhesion between them and the Cu matrix, and hence the mechanical properties and most importantly the electrical performance of the composite.

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