Potential energy surface of excited semiconductors: Graphene quantum dot and BODIPY

Potential energy surface of excited semiconductors: Graphene quantum dot and BODIPY

Author Colherinhas, Guilherme Google Scholar
Fileti, Eudes Eterno Autor UNIFESP Google Scholar
Chaban, Vitaly V. Autor UNIFESP Google Scholar
Abstract Binding energy (BE) is an important descriptor in chemistry, which determines thermodynamics and phase behavior of a given substance. BE between two molecules is not directly accessible from the experiment. It has to be reconstructed from cohesive energies, vaporization heats, etc. We report BE for the excited states of two semiconductor molecules - boron-dipyrromethene (BODIPY) and graphene quantum dot (GQD) - with water. We show, for the first time, that excitation increases BE twofold at an optimal separation (energy minimum position), whereas higher separations lead to higher differences. Interestingly, the effects of excitation are similar irrespective of the dominant binding interactions (van der Waals or electrostatic) in the complex. This new knowledge is important for simulations of the excited semiconductors by simplified interaction functions. (C) 2016 Elsevier B.V. All rights reserved.
Keywords Graphene
BODIPY
Water
Binding energy
TDDFT
Excited states
Language English
Sponsor FAPEG
CAPES
FAPESP
CNPq
Date 2016
Published in Chemical Physics. Amsterdam, v. 474, p. 1-6, 2016.
ISSN 0301-0104 (Sherpa/Romeo, impact factor)
Publisher Elsevier Science Bv
Extent 1-6
Origin http://dx.doi.org/10.1016/j.chemphys.2016.05.011
Access rights Closed access
Type Article
Web of Science ID WOS:000377783800001
URI http://repositorio.unifesp.br/handle/11600/51179

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