First-principles calculation of dielectric response in molecule-based materials

Henry M. Heitzer, Tobin J. Marks, Mark A. Ratner

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The dielectric properties of materials are of fundamental significance to many chemical processes and the functioning of numerous solid-state device technologies. While experimental methods for measuring bulk dielectric constants are well-established, far less is known, either experimentally or theoretically, about the origin of dielectric response at the molecular/multimolecular scale. In this contribution we report the implementation of an accurate first-principles approach to calculating the dielectric response of molecular systems. We assess the accuracy of the method by reproducing the experimental dielectric constants of several bulk π-electron materials and demonstrating the ability of the method to capture dielectric properties as a function of frequency and molecular orientation in representative arrays of substituted aromatic derivatives. The role of molecular alignment and packing density on dielectric response is also examined, showing that the local dielectric behavior of molecular assemblies can diverge significantly from that of the bulk material.

Original languageEnglish
Pages (from-to)9753-9759
Number of pages7
JournalJournal of the American Chemical Society
Volume135
Issue number26
DOIs
Publication statusPublished - Jul 3 2013

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Fingerprint Dive into the research topics of 'First-principles calculation of dielectric response in molecule-based materials'. Together they form a unique fingerprint.

  • Cite this