Interaction of atomic hydrogen with anthracene and polyacene from dispersion-corrected density functional theory

FERULLO, RICARDO MARIO; NORBERTO JORGE, CASTELLANI; BELELLI, PATRICIA GABRIELA

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2016 vol. 648 p. 25 - 30

0009-2614

tThe 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. Theactivation barrier for the bond formation between a peripheral C and the incoming H was calculated tobe 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.