Transition metal atoms encapsulated in adamantane molecules

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

doi:10.1016/j.diamond.2011.07.001

Transition metal atoms encapsulated in adamantane molecules

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

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

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Abstract

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 language	English (US)
Pages (from-to)	1222-1224
Number of pages	3
Journal	Diamond and Related Materials
Volume	20
Issue number	8
DOIs	https://doi.org/10.1016/j.diamond.2011.07.001
State	Published - Aug 2011

Bibliographical note

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

Keywords

Adamantane
Caged molecules
Diamondoids
Nanostructures

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title = "Transition metal atoms encapsulated in adamantane molecules",

abstract = "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.",

keywords = "Adamantane, Caged molecules, Diamondoids, Nanostructures",

author = "Garcia, {J. C.} and MacHado, {W. V.M.} and Assali, {L. V.C.} and Justo, {J. F.}",

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AU - Garcia, J. C.

AU - MacHado, W. V.M.

AU - Assali, L. V.C.

AU - Justo, J. F.

N1 - Funding Information: This work was partially supported by the Brazilian Agencies CNPq and FAPESP .

PY - 2011/8

Y1 - 2011/8

N2 - 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.

AB - 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.

KW - Adamantane

KW - Caged molecules

KW - Diamondoids

KW - Nanostructures

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SP - 1222

EP - 1224

JO - Diamond and Related Materials

JF - Diamond and Related Materials

IS - 8

ER -

Transition metal atoms encapsulated in adamantane molecules

Abstract

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