First-principles calculations of the indigo encapsulation and adsorption by MgO nanotubes

We have performed ab-initio calculations to investigate the structural and electronic properties of (m,m) chiral magnesium oxide nanotubes, (m,m)MgONTs, to explore the encapsulation, inclusion, and adsorption of dyes (organic molecules) such as Indigo (IND). Studies start by determining the structur...

Full description

Saved in:
Bibliographic Details
Published in:Journal of applied physics 2014-06, Vol.115 (21)
Main Authors: Sánchez-Ochoa, F., Cocoletzi, Gregorio H., Canto, Gabriel I., Takeuchi, Noboru
Format: Article
Language:English
Subjects:
ADSORPTION
Applied physics
BINDING ENERGY
Boron nitride
BORON NITRIDES
CARBON
Charge transfer
CHIRALITY
CONFIGURATION
Configurations
DENSITY
Density of states
DIFFUSION BARRIERS
Electronic properties
ENCAPSULATION
First principles
INDIGO
Magnesium oxide
MAGNESIUM OXIDES
Mathematical analysis
MOLECULAR ORBITAL METHOD
Molecular orbitals
MOLECULES
NANOSCIENCE AND NANOTECHNOLOGY
NANOTUBES
Organic chemistry
Potential barriers
Superconductors (materials)
SURFACES
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We have performed ab-initio calculations to investigate the structural and electronic properties of (m,m) chiral magnesium oxide nanotubes, (m,m)MgONTs, to explore the encapsulation, inclusion, and adsorption of dyes (organic molecules) such as Indigo (IND). Studies start by determining the structural parameters of the MgO nanotubes with different diameters and the IND. The indigo encapsulation into the MgONT is studied considering four (m,m) chiralities which yield 4 different NT diameters. In the endohedral functionalization, the indigo is within the NT at a tilt angle as in previous theoretical studies of organic molecules inside carbon and boron-nitride nanotubes. Results show that the encapsulation is a strong exothermic process with the m = 6 case exhibiting the largest encapsulation energy. It is also explored the indigo adsorption on the NT surface in the parallel and perpendicular configurations. The perpendicular configuration of the IND adsorption on the (8,8)MgONT exhibits the largest energy. The indigo inclusion within the NTs meets a potential barrier when m 
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4881455