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

doi:10.1016/j.cplett.2010.01.026

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 journal › Article › Academic › peer-review

12 Citations (Scopus)

27 Downloads (Pure)

Abstract

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 language	English
Pages (from-to)	220-225
Number of pages	6
Journal	Chemical Physics Letters
Volume	487
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.01.026
Publication status	Published - 5-Mar-2010

Keywords

METAL-INSULATOR-TRANSITION
PHASE-TRANSITION

Access to Document

10.1016/j.cplett.2010.01.026

Handle.net

Persistent link

Embargoed Document

2010ChemPhysLettLinker.pdf
Final publisher's version, 500 KB
Request copy

Cite this

@article{0f90c46bb01a4073a6b4a0794120bdd4,

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

abstract = "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.",

keywords = "METAL-INSULATOR-TRANSITION, PHASE-TRANSITION",

author = "Gerrit-Jan Linker and {van Loosdrecht}, {Paul H. M.} and {van Duijnen}, Piet and Ria Broer",

year = "2010",

month = mar,

day = "5",

doi = "10.1016/j.cplett.2010.01.026",

language = "English",

volume = "487",

pages = "220--225",

journal = "Chemical Physics Letters",

issn = "1873-4448",

publisher = "ELSEVIER SCIENCE BV",

number = "4-6",

}

TY - JOUR

T1 - Comparison of ab initio molecular properties of EDO-TTF with the properties of the (EDO-TTF)(2)PF6 crystal

AU - Linker, Gerrit-Jan

AU - van Loosdrecht, Paul H. M.

AU - van Duijnen, Piet

AU - Broer, Ria

PY - 2010/3/5

Y1 - 2010/3/5

N2 - 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.

AB - 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.

KW - METAL-INSULATOR-TRANSITION

KW - PHASE-TRANSITION

U2 - 10.1016/j.cplett.2010.01.026

DO - 10.1016/j.cplett.2010.01.026

M3 - Article

SN - 1873-4448

VL - 487

SP - 220

EP - 225

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -