AB INITIOSTUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ADSORBATES: CO ONCu(001)

Andrea Dal Corso and Alfonso Baldereschi
Additional contact information
Andrea Dal Corso: Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), IN Ecublens, 1015 Lausanne, Switzerland
Alfonso Baldereschi: Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), IN Ecublens, 1015 Lausanne, Switzerland

Surface Review and Letters (SRL), 1997, vol. 04, issue 05, 885-889

Abstract: We present anab initiostudy of the structural, electronic and vibrational properties of CO on Cu(001). We use density functional theory in the local density approximation (DFT-LDA) and Vanderbilt ultrasoft pseudopotentials. A full structural minimization of the clean Cu(001) surface, of the1 × 1andc(2 × 2)CO covered surfaces is performed. The first layer of the clean surface relaxes inwards by-3.1%, while the first Cu layer of the1 × 1CO covered surface relaxes outwards by+0.5%. On thec(2 × 2)surface the Cu atoms directly under CO relax outwards by 0.7%, while the others relax inwards by -2.5%. The electronic structure and the work function of the relaxed surfaces are presented. Preliminary results for the CO vibrational frequencies are given in the limit of full coverage.

Date: 1997
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X97000973
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:srlxxx:v:04:y:1997:i:05:n:s0218625x97000973

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X97000973

Access Statistics for this article

Surface Review and Letters (SRL) is currently edited by S Y Tong

More articles in Surface Review and Letters (SRL) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().