Boron and nitrogen functionalized diamondoids: A first principles investigation

J. C. Garcia, J. F. Justo, W. V.M. MacHado, L. V.C. Assali

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

Chemically functionalized adamantane molecules have been investigated by first principles total energy calculations. Boron and nitrogen functionalized molecules were found to be very stable, consistent with available experimental data. Two hypothetical molecular crystals, involving functionalized adamantane, were investigated. These molecular crystals presented direct electronic bandgaps and large bulk moduli, which suggested a possible road for molecular self-assembly using functionalized diamondoids.

Original languageEnglish (US)
Pages (from-to)837-840
Number of pages4
JournalDiamond and Related Materials
Volume19
Issue number7-9
DOIs
StatePublished - Jul 1 2010

Keywords

  • Diamondoids
  • Functionalization
  • Nanostructures
  • Self-assembly

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