Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. A first principles study of small Cu-n clusters based on local-density and generalized-gradient approximations to density functional theory
 
research article

A first principles study of small Cu-n clusters based on local-density and generalized-gradient approximations to density functional theory

Massobrio, C.
•
Pasquarello, Alfredo  orcid-logo
•
Dal Corso, A.
1998
Computational Materials Science

Neutral and anionic Cu-n clusters (Cu-2, Cu-3, Cu-6 and Cu-7(-)) are studied within density functional theory via (a) the local-density approximation (LDA) and (b) the generalized-gradient approximation (GGA) of Perdew and Wang (GGA-PW) for exchange and correlation. GGA reduces by similar to 20% the binding energies, while the bond lengths are increased by similar to 3-4%. The different levels of GGA approximation, involving optimization of the electronic density and/or of the geometry, are shown in detail. In the case of Cu-6 the GGA configurational ground state is a planar structure of D-3h symmetry. This result differs from the one obtained by LDA, where the three different isomers (one two-dimensional and two three-dimensional) were found to lie within 0.04 eV.

  • Files
  • Details
  • Metrics
Loading...
Thumbnail Image
Name

CMS.pdf

Type

Main Document

Version

Accepted version

Access type

openaccess

License Condition

N/A

Size

410.31 KB

Format

Adobe PDF

Checksum (MD5)

37717dda56f384501bca48d4c2fed0dc

Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés