Search:
Computing and Library Services - delivering an inspiring information environment

Local structure determination of a chiral adsorbate: Alanine on Cu(110)

Sayago, D. I., Polcik, M., Nisbet, Gareth, Lamont, C.L.A. and Woodruff, D.P. (2005) Local structure determination of a chiral adsorbate: Alanine on Cu(110). Surface Science, 590 (1). pp. 76-87. ISSN 0039-6028

Metadata only available from this repository.

Abstract

N 1s and O 1s scanned-energy mode photoelectron diffraction (PhD) has been used to investigate the local structure of a single enantiomer of deprotonated alanine, alaninate, NH2CH3CHCOO–, on Cu(1 1 0) in the (3 × 2) phase. The local site is found to be similar to that of glycinate on Cu(1 1 0), with the N atoms in near-atop sites and the O atoms sites consistent with bonding to single surface Cu atoms but substantially off-atop. Unlike the Cu(1 1 0)(3 × 2)pg-glycinate phase, however, in which the two molecular species per unit mesh are mirror images of one another in identical local sites, the intrinsic chirality of l-alaninate means that the two molecules per unit mesh of the (3 × 2) surface phase occupy slightly different local sites. However, an excellent fit to the PhD data can be achieved by a minor modification of the structure found in DFT calculations by R.B. Rankin and D.S. Sholl [Surf. Sci. 574 (2005) L1] in which the heights of the N and O atoms above the surface are reduced by approximately 0.1 Å. The resulting average N–Cu and O–Cu values are 2.02 and 1.98 Å, respectively, with an estimated precision of ±0.03 Å. These bondlengths are shorter than those obtained from DFT by 0.08 and 0.10 Å, respectively.

Item Type: Article
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Schools: School of Applied Sciences
School of Applied Sciences > Materials and Catalysis Research Centre
Related URLs:
Depositing User: Cherry Edmunds
Date Deposited: 24 Jul 2008 10:41
Last Modified: 20 Oct 2008 08:55
URI: http://eprints.hud.ac.uk/id/eprint/1211

Item control for Repository Staff only:

View Item

University of Huddersfield, Queensgate, Huddersfield, HD1 3DH Copyright and Disclaimer All rights reserved ©