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

• 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
• ISSN: 0021-8979; 1089-7550
• DOI: 10.1063/1.4881455

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