Jump to main content
Jump to site search


Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach

Author affiliations

Abstract

The solvated supermolecular approach, i.e., block-localized wave function coupled with polarizable continuum model (BLW/PCM), was proposed to calculate molecular ionization potential (IP), electron affinity (EA) in the solid phase, and related electronic polarization. Via the calculations of a solvated supermolecule (5M), including four closest molecules, BLW/PCM overcomes the limitation in the calculation for the monomer PCM, that is, nearly same electronic polarization for cation (P+) and anion (P). The solvated supermolecular approach successfully described asymmetric behaviors of P+ and P for oligoacene crystals. In addition, we also compared two charge-localized methods, i.e., BLW and constrained density functional theory (CDFT), to calculate the molecular IP and EA in supermolecules with/without PCM. Our results demonstrate that both the BLW and CDFT correctly estimate the EA and IP values in the gas phase cluster, whereas CDFT/PCM fails to evaluate the P value of the bulk system.

Graphical abstract: Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 10 Mar 2017, accepted on 08 May 2017 and first published on 08 May 2017


Article type: Paper
DOI: 10.1039/C7CP01534H
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
  •   Request permissions

    Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach

    T. Xu, W. Wang, S. Yin and Y. Wang, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01534H

Search articles by author