Transition metal atoms encapsulated in adamantane molecules

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

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


We performed a first principles total energy investigation on the structural, electronic, and magnetic properties of 3d-transition metal-encapsulated adamantane molecules (TM@C10H16, with TM = Cr, Mn, Fe, Co, and Ni). We find that the C-C interactions are strong enough to maintain the molecular rigidity upon TM incorporation, although outward relaxations and formation energies are large. We built a microscopic model that explains the electronic structure of those molecules.

Original languageEnglish (US)
Pages (from-to)1222-1224
Number of pages3
JournalDiamond and Related Materials
Issue number8
StatePublished - Aug 2011

Bibliographical note

Funding Information:
This work was partially supported by the Brazilian Agencies CNPq and FAPESP .


  • Adamantane
  • Caged molecules
  • Diamondoids
  • Nanostructures


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