Universität zu Köln

Linker, Gerrit-Jan, van Duijnen, Piet Th., van Loosdrecht, Paul H. M. ORCID: 0000-0002-3704-9890 and Broer, Ria (2017). The thermal metal-insulator phase transition in (EDO-TTF)(2)PF6. Mol. Phys., 115 (17-18). S. 2180 - 2185. ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1362-3028

Full text not available from this repository.

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] .

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Linker, Gerrit-Jan UNSPECIFIED UNSPECIFIED UNSPECIFIED van Duijnen, Piet Th. UNSPECIFIED UNSPECIFIED UNSPECIFIED van Loosdrecht, Paul H. M. UNSPECIFIED orcid.org/0000-0002-3704-9890 UNSPECIFIED Broer, Ria UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-245676
DOI:	10.1080/00268976.2016.1263765
Journal or Publication Title:	Mol. Phys.
Volume:	115
Number:	17-18
Page Range:	S. 2180 - 2185
Date:	2017
Publisher:	TAYLOR & FRANCIS LTD
Place of Publication:	ABINGDON
ISSN:	1362-3028
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Physics > Institute of Physics II
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language MODEL; DYNAMICS; CHARGE Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/24567