Investigation of Molecular Selenium ‎Adsorption to the Outer Surface of Single ‎Wall Carbon Nanotubes

Authors

  • A. Khosravan Department ‎of New Materials, Institute of Science and High Technology and Environmental Sciences, ‎Graduate University of Advanced Technology, PO Box 76315-117, Kerman, Iran.
  • B. Lashkari Department Of Chemistry, Faculty of Science, Payam noor University of Kerman, Iran.‎|Department of New Materials, Institute of Science and High Technology and Environmental ‎Sciences, Graduate University of Advanced Technology, PO Box 76315-117, Kerman, Iran.
  • M. Dehestani Department of Chemistry, Shahid Bahonar University of Kerman, PO Box 76169-133 Iran.‎
Abstract:

   In this study the adsorption of selenium molecule (Se2) on the outer surface of zigzag (5,0), (8,0) and (10,0) carbon nanotubes has been investigated. We examined number adsorbed orientations as well as different adsorption sites on nanotubes. The adsorption energies, equilibrium distances, energy differences between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and interaction angles between nanotubes and selenium molecule have been studied in details. The results showed that the best angle of the selenium molecule with the nanotubes is zero degree. Selenium adsorption on the external surface of zigzag nanotubes increased their electrical conductivity. It is found that an increase in nanotubes diameter leads to an increase in their stability. The adsorption energy values of selenium molecule on the surface of zigzag (5,0) and (8,0) nanotubes was low and negative; therefore this was a physical adsorption and exothermic. Independent to the orientation, the adsorption process of Se2 on (10,0) nanotube showed chemisorption with large charge transfer from nanotube to adsorbed molecule.

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

15 صفحه اول

CO2 adsorption on the surface and open ended of Single wall carbon nanotubes (SWCNTs): A Comparative study

Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...

full text

CO2 adsorption on the surface and open ended of Single wall carbon nanotubes (SWCNTs): A Comparative study

Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...

full text

Molecular Dynamics Investigation of The Elastic Constants and Moduli of Single Walled Carbon Nanotubes

Determination of the mechanical properties of carbon nanotubes is an essential step in their applications from macroscopic composites to nano-electro-mechanical systems. In this paper we report the results of a series of molecular dynamics simulations carried out to predict the elastic constants, i.e. the elements of the stiffness tensor, and the elastic moduli, namely the Young’s and shear mod...

full text

Investigation of the interaction of carbon dioxide fluid with internal and external single-wall carbon nanotubes by DFT

The effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide  molecules with internal and external walls of the nanotubes is studied using Gaussian 03 coding by density functional theory (DFT) at the B3LYP/6-311G level of theory. CO2 rotation around tube axles vertically and par...

full text

Structural Mechanics Approach to Investigate the Hyperelastic Mechanical Behavior of Single and Multi-wall Carbon Nanotubes

In the current research, a three-dimensional finite element model was considered to predict the mechanical behavior of Single Wall (SWCNTs) and Multi Wall Carbon Nanotubes (MWCNTs). Assuming the nonlinear elastic behavior of C-C bond in large strains, hyperelastic models were considered. Literature review revealed that the material parameters of the hyperelastic models have been determined from...

full text

My Resources

Save resource for easier access later

Save to my library Already added to my library

{@ msg_add @}


Journal title

volume 13  issue 2

pages  129- 137

publication date 2017-05-01

By following a journal you will be notified via email when a new issue of this journal is published.

Hosted on Doprax cloud platform doprax.com

copyright © 2015-2023