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Title: Dibenzothiophene adsorption at boron doped carbon nanoribbons studied within density functional theory

The adsorption of dibenzothiophene (DBT) on bare and boron-doped armchair carbon nanoribbons (ACNRs) is being investigated in the framework of the density functional theory by implementing periodic boundary conditions that include corrections from dispersion interactions. The reactivity of the ACNRs is characterized by using the Fukui functions as well as the electrostatic potential as local descriptors. Non-covalent adsorption mechanism is found when using the local Perdew-Becke-Ernzerhof functional, regardless of the DBT orientation and adsorption location. The dispersion interactions addition is a milestone to describe the adsorption process. The charge defects introduced in small number (i.e., by doping with B atoms), within the ACNRs increases the selectivity towards sulfur mainly due to the charge depletion at B sites. The DBT magnitude in the adsorption energy shows non-covalent interactions. As a consequence, the configurations where the DBT is adsorbed on a BC{sub 3} island increase the adsorption energy compared to random B arrangements. The stability of these configurations can be explained satisfactorily in terms of dipole interactions. Nevertheless, from the charge-density difference analysis and the weak Bader charge-distribution interactions cannot be ruled out completely. This is why the electronic properties of the ribbons are analyzed in order to elucidate the key rolemore » played by the B and DBT states in the adsorbed configurations.« less
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Facultad de Ingeniería en Tecnología de la Madera, Universidad Michoacana de San Nicolás de Hidalgo, Santiago Tapia 403, CP 58000, Morelia, Michoacán (Mexico)
  2. Instituto de Investigaciones Químico-Biológicas, Universidad Michoacana de San Nicolás de Hidalgo, Santiago Tapia 403, CP 58000, Morelia, Michoacán (Mexico)
  3. Research Centre for Innovation in Aeronautical Engineering, Universidad Autónoma de Nuevo León, Ciudad Universitaria, San Nicolás de los Garza, CP 66451 Nuevo León (Mexico)
  4. Instituto Potosino de Investigación Científica y Tecnológica, Camino a la Presa San José 2055, Lomas 4"asección, CP 78216, San Luis Potosí, S. L. P. (Mexico)
Publication Date:
OSTI Identifier:
22412943
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; BORON; BOUNDARY CONDITIONS; CARBON; CHARGE DENSITY; CHARGE DISTRIBUTION; COMPARATIVE EVALUATIONS; CORRECTIONS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; NANOSTRUCTURES; POLYCYCLIC SULFUR HETEROCYCLES; RANDOMNESS; SULFUR