Quick Search:

uzh logo
Browse by:
bullet
bullet
bullet
bullet

Zurich Open Repository and Archive

Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-3451

Pagliai, M; Iannuzzi, M; Cardini, G; Parrinello, M; Schettino, V (2006). Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. ChemPhysChem, 7(1):141-147.

[img] PDF (Verlags-PDF) - Registered users only
1MB

View at publisher
[img]Accepted Version
PDF - Repository staff only
1MB

Abstract

The high-pressure phase transition in the deuterated lithium hydroxide crystalline state has been studied by Car-Parrinello molecular dynamics simulations, in the constant pressure, constant-temperature ensemble. The recently developed metadynamics approach has been applied to encourage the system to transform into different phases in an affordable simulation time. A previously not completely characterized high-pressure phase has been obtained. The structural and spectroscopic properties have been studied and compared with the neutron scattering, infrared and Ramon measurements. It has been found that the calculated structure differs slightly from the experimental hypothesis, and that the presence of strong hydrogen bonds is the source of the red shift and of the characteristic features of the OD-stretching bands in both IR and Roman spectra.

Citations

14 citations in Web of Science®
16 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

0 downloads since deposited on 26 Mar 2009
0 downloads since 12 months

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Language:English
Date:2006
Deposited On:26 Mar 2009 18:24
Last Modified:05 Jun 2014 13:51
Publisher:Wiley-Blackwell
ISSN:1439-4235
Publisher DOI:10.1002/cphc.200500272

Users (please log in): suggest update or correction for this item

Repository Staff Only: item control page