The thermal metal-insulator phase transition in (EDO-TTF)(2)PF6

Gerrit-Jan Linker; Piet Th. van Duijnen; Paul H. M. van Loosdrecht; Ria Broer

doi:10.1080/00268976.2016.1263765

The thermal metal-insulator phase transition in (EDO-TTF)(2)PF6

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

^*Corresponding author for this work

Theoretical Chemistry

Research output: Contribution to journal › Article › Academic › peer-review

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Abstract

The thermal metal-insulator phase transition in the -stacked (EDO-TTF)(2)PF6 charge transfer salt is of the Peierls type. It is related to geometrical reorganisations and charge ordering phenomena. We report that dimerising displacements are involved in the mechanism of this transition. By using periodic quantum chemical calculations, we find a double well potential in which dimerisation and charge localisation become manifest. By analysing the nuclear wavefunctions we discuss the mechanism of the phase transition in terms of thermal fluctuations.

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Original language	English
Pages (from-to)	2180-2184
Number of pages	5
Journal	Molecular Physics
Volume	115
Issue number	17-18
DOIs	https://doi.org/10.1080/00268976.2016.1263765
Publication status	Published - 2017

Keywords

(EDO-TTF)(2)PF6
phase transition
Peierls
dimerising displacement
double well potential
MODEL
DYNAMICS
CHARGE

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10.1080/00268976.2016.1263765Licence: CC BY-NC-ND

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abstract = "The thermal metal-insulator phase transition in the -stacked (EDO-TTF)(2)PF6 charge transfer salt is of the Peierls type. It is related to geometrical reorganisations and charge ordering phenomena. We report that dimerising displacements are involved in the mechanism of this transition. By using periodic quantum chemical calculations, we find a double well potential in which dimerisation and charge localisation become manifest. By analysing the nuclear wavefunctions we discuss the mechanism of the phase transition in terms of thermal fluctuations.[GRAPHICS].",

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year = "2017",

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language = "English",

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TY - JOUR

T1 - The thermal metal-insulator phase transition in (EDO-TTF)(2)PF6

AU - Linker, Gerrit-Jan

AU - van Duijnen, Piet Th.

AU - van Loosdrecht, Paul H. M.

AU - Broer, Ria

PY - 2017

Y1 - 2017

N2 - The thermal metal-insulator phase transition in the -stacked (EDO-TTF)(2)PF6 charge transfer salt is of the Peierls type. It is related to geometrical reorganisations and charge ordering phenomena. We report that dimerising displacements are involved in the mechanism of this transition. By using periodic quantum chemical calculations, we find a double well potential in which dimerisation and charge localisation become manifest. By analysing the nuclear wavefunctions we discuss the mechanism of the phase transition in terms of thermal fluctuations.[GRAPHICS].

AB - The thermal metal-insulator phase transition in the -stacked (EDO-TTF)(2)PF6 charge transfer salt is of the Peierls type. It is related to geometrical reorganisations and charge ordering phenomena. We report that dimerising displacements are involved in the mechanism of this transition. By using periodic quantum chemical calculations, we find a double well potential in which dimerisation and charge localisation become manifest. By analysing the nuclear wavefunctions we discuss the mechanism of the phase transition in terms of thermal fluctuations.[GRAPHICS].

KW - (EDO-TTF)(2)PF6

KW - phase transition

KW - Peierls

KW - dimerising displacement

KW - double well potential

KW - MODEL

KW - DYNAMICS

KW - CHARGE

U2 - 10.1080/00268976.2016.1263765

DO - 10.1080/00268976.2016.1263765

M3 - Article

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VL - 115

SP - 2180

EP - 2184

JO - Molecular Physics

JF - Molecular Physics

IS - 17-18

ER -

The thermal metal-insulator phase transition in (EDO-TTF)(2)PF6

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Keywords

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