Artículo
Interaction of atomic hydrogen with anthracene and polyacene from density functional theory
Fecha de publicación:
16/03/2016
Editorial:
Elsevier Science
Revista:
Chemical Physics Letters
ISSN:
0009-2614
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The interaction of atomic hydrogen with two linear polycyclic aromatic hydrocarbons (PAHs), anthracene and polyacene (the polymer of benzene), was studied within the density functional theory (DFT). Using a 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 underestimate the chemisorption barriers due an artifact arising from the dispersion correction.
Palabras clave:
Atomic Hydrogen
,
Ism
,
Pah
,
Dft
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Colecciones
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos(INQUISUR)
Articulos de INST.DE QUIMICA DEL SUR
Articulos de INST.DE QUIMICA DEL SUR
Citación
Ferullo, Ricardo; Castellani, Norberto Jorge; Belelli, Patricia Gabriela; Interaction of atomic hydrogen with anthracene and polyacene from density functional theory; Elsevier Science; Chemical Physics Letters; 648; 16-3-2016; 25-30
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