IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
artículos
Título:
Interaction of atomic hydrogen with anthracene and polyacene from density functional theory
Autor/es:
PATRICIA G. BELELLI; PATRICIA G. BELELLI; RICARDO M. FERULLO; RICARDO M. FERULLO; NORBERTO J. CASTELLANI; NORBERTO J. CASTELLANI
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2016 vol. 648 p. 25 - 30
ISSN:
0009-2614
Resumen:
The interaction of atomic hydrogen with two linear polycyclic aromatic hydrocarbons (PAHs), anthraceneand polyacene (the polymer of benzene), was studied within the density functional theory (DFT). Usinga proper dispersion-corrected method (DFT-D) the preferential physisorption sites were explored. The activation barrier for the bond formation between a peripheral C and the incoming H was calculated to be 58.5 and 34.1 meV with pure DFT on anthracene and polyacene at its antiferromagnetic ground state,respectively. DFT-D, although improves the description of the physisorbed state, tends to underestimatethe chemisorption barriers due an artifact arising from the dispersion correction.