Theoretical Investigation of the Interaction between Carbon Monoxide and Carbon Nanotubes with Single-Vacancy Defects

ChemPhysChem ◽  
2010 ◽  
Vol 11 (16) ◽  
pp. 3505-3510 ◽  
Author(s):  
Bo Xiao ◽  
Jing-xiang Zhao ◽  
Yi-hong Ding ◽  
Chia-chung Sun
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Monoxide ◽  
Theoretical Investigation ◽  
Single Vacancy ◽  
Vacancy Defects

Molecular Dynamics Study on Formation of Carbon Nanotube X-Shaped Junction by Heat Welding

2012 ◽  
Vol 538-541 ◽  
pp. 1460-1463
Author(s):  
Xue Ming Yang ◽  
Dong Ci Chen
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Welding Process ◽  
Single Walled Carbon Nanotubes ◽  
Structural Defects ◽  
Single Vacancy ◽  
Vacancy Defects ◽  
Junction Formation ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

Molecular dynamics simulations are used to investigate the junction formation of two crossed single-walled carbon nanotubes (SWCNTs) with or without preexisting structural defects by heat welding. The junction formation of the chiral SWCNTs by heat welding is discussed. Furthermore, both the single vacancy defects and double vacancy defects are introduced in SWCNTs to explore the effect on junction formation by heat welding. We found the single vacancy defects and double vacancy defects pairs distributed on both crossed SWCNTs will accelerate the heat welding process and make the junction easier, and the required temperature for junction formation will be significantly reduced.

Carbon Monoxide Sensing Technologies

2021 ◽  
Keyword(s):  
Thin Films ◽  
Carbon Nanotubes ◽  
Carbon Monoxide ◽  
Metal Oxides ◽  
Electrochemical Sensors ◽  
Colorimetric Detection ◽  
Infrared Sensors ◽  
Polymeric Thin Films ◽  
Semiconducting Metal Oxides ◽  
Book Covers

The book covers the sensing and monitoring of poisonous carbon monoxide pollution in the environment. The sensors covered include semiconducting metal oxides, carbon nanotubes, conducting polymeric thin films, sensors based on colorimetric detection, non-dispersive infrared sensors, electrochemical sensors and photoacoustic detectors.

scholarly journals Atomic Simulations of Packing Structures, Local Stress and Mechanical Properties for One Silicon Lattice with Single Vacancy on Heating

Materials ◽  
2021 ◽  
Vol 14 (11) ◽  
pp. 3127
Author(s):  
Feng Dai ◽  
Dandan Zhao ◽  
Lin Zhang
Keyword(s):  
Mechanical Properties ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Silicon Crystal ◽  
Local Stress ◽  
Uniaxial Tensile ◽  
Single Vacancy ◽  
Vacancy Defects ◽  
Silicon Lattice ◽  
Atomic Simulations

The effect of vacancy defects on the structure and mechanical properties of semiconductor silicon materials is of great significance to the development of novel microelectronic materials and the processes of semiconductor sensors. In this paper, molecular dynamics is used to simulate the atomic packing structure, local stress evolution and mechanical properties of a perfect lattice and silicon crystal with a single vacancy defect on heating. In addition, their influences on the change in Young’s modulus are also analyzed. The atomic simulations show that in the lower temperature range, the existence of vacancy defects reduces the Young’s modulus of the silicon lattice. With the increase in temperature, the local stress distribution of the atoms in the lattice changes due to the migration of the vacancy. At high temperatures, the Young’s modulus of the silicon lattice changes in anisotropic patterns. For the lattice with the vacancy, when the temperature is higher than 1500 K, the number and degree of distortion in the lattice increase significantly, the obvious single vacancy and its adjacent atoms contracting inward structure disappears and the defects in the lattice present complex patterns. By applying uniaxial tensile force, it can be found that the temperature has a significant effect on the elasticity–plasticity behaviors of the Si lattice with the vacancy.

Theoretical investigation on the hydrogenation of armchair single-walled carbon nanotubes

2003 ◽  
Vol 635 (1-3) ◽  
pp. 203-210 ◽  
Author(s):  
Ruifang Li ◽  
Zhenfeng Shang ◽  
Guichang Wang ◽  
Yinming Pan ◽  
Xuezhuang Zhao
Keyword(s):  
Carbon Nanotubes ◽  
Theoretical Investigation ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes
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