First-principles theoretical analysis of pure and hydrogenated crystalline carbon phases and nanostructures

Tejinder Singh, Michael J. Behr, Eray S. Aydil, Dimitrios Maroudas

Research output: Contribution to journalArticle

Abstract

We report a detailed theoretical analysis of the structures of various crystalline phases of pure and hydrogenated carbon. Using first-principles density functional theory calculations, we propose possible structures for the experimentally observed phases of carbon nanocrystals through incorporation of interstitial hydrogen atoms, at proper concentrations, into cubic carbon lattices. The results of our analysis provide possible interpretations for the structures of i-carbon, a cubic phase with lattice parameter a = 4.25 Å, a body-centered cubic carbon phase with a = 3.1 Å, and n-diamond, a face-centered cubic phase with a = 3.57 Å.

Original languageEnglish (US)
Pages (from-to)168-174
Number of pages7
JournalChemical Physics Letters
Volume474
Issue number1-3
DOIs
StatePublished - May 25 2009

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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