Publication

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

Linker, G-J., van Duijnen, P. T., van Loosdrecht, P. H. M. & Broer, R., 2017, In : Molecular Physics. 115, 17-18, p. 2180-2184 5 p.

Research output: Contribution to journalArticleAcademicpeer-review

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

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 languageEnglish
Pages (from-to)2180-2184
Number of pages5
JournalMolecular Physics
Volume115
Issue number17-18
Publication statusPublished - 2017

    Keywords

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

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