Neutral and anionic CuO

Yann Pouillon, Carlo Massobrio, Massimo Celino

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By using first-principles calculations within density functional theory via the local density approximation (LDA) and the generalized-gradient approximation (GGA) of Perdew and Wang for exchange and correlation, we calculate the equilibrium structures of CuO2and CuO-2clusters. In the case of CuO2, three isomers (OCuO linear and two CuO2 complexes, side-on and bent) lie within 0.5 eV, while the negatively charged cluster is most stable as a linear molecule. Our assignment of measured photo-electron spectra features on the basis of the electronic density of states (EDOS) suggests that the bent structure is the most stable among the two forms of CuO-2complexes. © 2000 Elsevier Science B.V. All rights reserved.
Original languageEnglish
Pages (from-to)539 - 543
Number of pages5
JournalComputational Materials Science
Issue number2-4
Publication statusPublished - 2000


All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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