Issue 6, 2011
From the journal:

CrystEngComm

Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation†

Andrew D. Bond,*a   Katarzyna A. Solanko,a   Jacco van de Streekb  and  Marcus A. Neumannb  

* Corresponding authors

a University of Southern Denmark, Department of Physics and Chemistry, Odense M, Denmark
E-mail: adb@chem.sdu.dk

b Avant-garde Materials Simulation, Merzhauser Str. 177, Freiburg im Breisgau, Germany
E-mail: vandestreek@avmatsim.de

Abstract

Energy minimisation of 2,6-bis(2,4-dichlorobenzylidene)cyclohexanone using dispersion-corrected Density Functional Theory (DFT-D) suggested a subtle low-temperature phase transition that has been verified by experiment. The results demonstrate that DFT-D calculations are sufficiently reliable to guide experimental studies towards targets most likely to exhibit interesting temperature-dependent structural change.

Graphical abstract: Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

DOI
https://doi.org/10.1039/C0CE00676A
Article type
Communication
Submitted
27 Sep 2010
Accepted
14 Dec 2010
First published
20 Jan 2011

CrystEngComm, 2011,13, 1768-1771

Permissions

Request permissions

Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation

A. D. Bond, K. A. Solanko, J. van de Streek and M. A. Neumann, CrystEngComm, 2011, 13, 1768 DOI: 10.1039/C0CE00676A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements