Theoretical study of electronic and atomic structures of (MnO)n

Hiori Kino, Lucas K. Wagner, Lubos Mitas

Research output: Contribution to journalArticle

Abstract

We calculate the electronic and atomic structure of (MnO)n (n = 1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functional. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We compare these results and discuss the accuracy of the exchange-correlation functionals.

Original languageEnglish (US)
Pages (from-to)2583-2588
Number of pages6
JournalJournal of Computational and Theoretical Nanoscience
Volume6
Issue number12
DOIs
StatePublished - Dec 1 2009
Externally publishedYes

Keywords

  • Binding energy
  • Diffusion monte-carlo method
  • Mno clusters
  • Spin moment

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering

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