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

9 Scopus citations


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
Issue number7-9
StatePublished - Jul 2010
Externally publishedYes

Bibliographical note

Funding Information:
The calculations were performed at the computational facilities of CENAPAD-São Paulo. This work was partially supported by the Brazilian Agency CNPq .


  • Diamondoids
  • Functionalization
  • Nanostructures
  • Self-assembly


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