• 文献标题:   Potential energy surface of excited semiconductors: Graphene quantum dot and BODIPY
  • 文献类型:   Article
  • 作  者:   COLHERINHAS G, FILETI EE, CHABAN VV
  • 作者关键词:   graphene, bodipy, water, binding energy, tddft, excited state
  • 出版物名称:   CHEMICAL PHYSICS
  • ISSN:   0301-0104 EI 1873-4421
  • 通讯作者地址:   Univ Fed Sao Paulo
  • 被引频次:   4
  • DOI:   10.1016/j.chemphys.2016.05.011
  • 出版年:   2016

▎ 摘  要

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.