Issue 30, 2010

Aspects of crystal structure prediction: some successes and some difficulties

Abstract

Attention is called to some little-discussed aspects of crystal structure prediction. It is pointed out that the structures of metal–organic frameworks can often be correctly predicted. This allows designed synthesis of materials with targeted pore size and functionality. For more-conventional inorganic materials, predicting the lowest energy state can be made difficult by two problems. First, the difference in energy between competing structures can be very small. Second, the unit cells of materials with simple compositions may be very large. Examples are given for both cases.

Graphical abstract: Aspects of crystal structure prediction: some successes and some difficulties

Article information

Article type
Paper
Submitted
08 Mar 2010
Accepted
27 May 2010
First published
14 Jun 2010

Phys. Chem. Chem. Phys., 2010,12, 8580-8583

Aspects of crystal structure prediction: some successes and some difficulties

M. O'Keeffe, Phys. Chem. Chem. Phys., 2010, 12, 8580 DOI: 10.1039/C004039H

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