Amino acids interacting with defected carbon nanotubes: ab initio calculations

author

  • Masoud Darvish Ganji Department of Nanochemistry, Faculty of Pharmaceutical Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran - Iran (IAUPS)
Abstract:

The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswith respect to the nanotube surface. The results showed that amino acids prefer to be physisorbed onthe outer surface of the defected nanotube with different interaction strength following the hierarchyhistidine > glycine > phenylalanine > cysteine. Comparing these findings with those obtained forperfect SWCNTs reveals that the adsorption energy of the amino acids increase for adsorption ontodefected CNTs. The adsorption nature has also been evaluated by means of electronics structuresanalysis within the Mulliken population and DOS spectra for the interacting entities

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

amino acids interacting with defected carbon nanotubes: ab initio calculations

the adsorption of a number of amino acids on a defected single-walled carbon nanotube (swcnt) isinvestigated by using the density-functional theory (dft) calculations. the adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

full text

Ab initio study of transport properties in defected carbon nanotubes: an O(N) approach

A combination of ab initio simulations and linear-scaling Green’s functions techniques is used to analyze the transport properties of long (up to one micron) carbon nanotubes with realistic disorder. The energetics and the influence of single defects (monoand di-vacancies) on the electronic and transport properties of single-walled armchair carbon nanotubes are analyzed as a function of the tub...

full text

Spectroscopy of zigzag single-walled carbon nanotubes: Comparing femtosecond transient absorption spectra with ab initio calculations

Ying-Zhong Ma,1 Catalin D. Spataru,2 Leonas Valkunas,1,3 Steven G. Louie,2 and Graham R. Fleming1,* 1Department of Chemistry, University of California, Berkeley and Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720-1460, USA 2Department of Physics, University of California at Berkeley, Berkeley, California 94720, USA and Materials Sciences Division...

full text

Glycine interaction with carbon nanotubes: an ab initio study.

The interaction of the glycine radical on the side walls of both armchair and zigzag single walled carbon nanotubes is investigated by density functional theory. It is found that the interaction potential of the N-centered glycine radical with the tubes has a minimum of 16.9 (armchair) and 20.2 (zigzag) kcal/mol with respect to the dissociation products. In contrast, the C-centered radical, whi...

full text

Strain-rate and temperature dependent plastic yield in carbon nanotubes from ab initio calculations

Lattice yield to tension within practical time and temperatures is determined by the probability of defect formation. Its rate in nanotubes depends in turn on the transition state and activation barrier for the Stone-Wales bond rotations. Systematic ab initio computations of the barriers for the tubes of various symmetries and radii led to accurate calculation of plastic yield strain as a funct...

full text

Ab initio calculations of electron affinity and ionization potential of carbon nanotubes.

By combining ab initio all-electron localized orbital and pseudopotential plane-wave approaches we report on calculations of the electron affinity (EA) and the ionization potential (IP) of (5, 5) and (7, 0) single-wall carbon nanotubes. The role played by finite-size effects and nanotube termination has been analysed by comparing several hydrogen-passivated and not passivated nanotube segments....

full text

My Resources

Save resource for easier access later

Save to my library Already added to my library

{@ msg_add @}


Journal title

volume 4  issue 2

pages  157- 166

publication date 2016-10-01

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