Comparison of ab initio molecular properties of EDO-TTF with the properties of the (EDO-TTF)(2)PF6 crystal

Gerrit-Jan Linker*, Paul H. M. van Loosdrecht, Piet van Duijnen, Ria Broer

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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We performed ab initio quantum chemical calculations for the geometrical and electronic structure of the EDO-TTF (ethylenedioxy-tetrathiafulvalene) molecule using HF, CASSCF and DFT methods. We compare these in vacuo results with the properties of the (EDO-TTF)(2)PF6 crystal at near room temperature. We demonstrate that, by bending and charging the molecule in vacuum, the deformation that is thought to be the origin of charge ordering in this material is an inherent property of the EDO-TTF molecule. We further show that deformations can be readily made at ambient temperatures. (C) 2010 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)220-225
Number of pages6
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - 5-Mar-2010



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