Theoretical Chemistry Accounts

, Volume 117, Issue 5–6, pp 827–845 | Cite as

Theory of oxides surfaces, interfaces and supported nano-clusters

  • Fabrizio Cinquini
  • Cristiana Di Valentin
  • Emanuele Finazzi
  • Livia Giordano
  • Gianfranco Pacchioni
Regular Article


Oxides surfaces and thin films are finding continuous new technological applications and represent an important class of systems in materials science. Today we assist to a considerable effort to characterize the surfaces and the interfaces of oxide materials at an atomistic level. The intense experimental activity in this field has stimulated a parallel computational activity based on high-quality first principle calculations. In this review we focus our attention on the properties of oxide surfaces, and we describe the main factors that contribute to determine their behaviour: (1) nature of the bonding and electronic structure of the oxide; (2) surface morphology and defectivity; (3) doping and functionalization; (4) redox properties; (5) nano-dimensionality (e.g. in ultra-thin films). We also show how each of these parameters can affect the properties of supported metal atoms and nano-particles.


Oxide surfaces Metal–oxide interfaces Metal clusters Surface chemistry Defects Thin films 


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Copyright information

© Springer-Verlag 2006

Authors and Affiliations

  • Fabrizio Cinquini
    • 1
  • Cristiana Di Valentin
    • 1
  • Emanuele Finazzi
    • 1
  • Livia Giordano
    • 1
  • Gianfranco Pacchioni
    • 1
  1. 1.Dipartimento di Scienza dei MaterialiUniversità di Milano-BicoccaMilanoItaly

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