Boron and nitrogen functionalized diamondoids: A first principles investigation

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

doi:10.1016/j.diamond.2010.02.007

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 journal › Article › peer-review

9 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 language	English (US)
Pages (from-to)	837-840
Number of pages	4
Journal	Diamond and Related Materials
Volume	19
Issue number	7-9
DOIs	https://doi.org/10.1016/j.diamond.2010.02.007
State	Published - Jul 2010
Externally published	Yes

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 .

Keywords

Diamondoids
Functionalization
Nanostructures
Self-assembly

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title = "Boron and nitrogen functionalized diamondoids: A first principles investigation",

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.",

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note = "Funding Information: The calculations were performed at the computational facilities of CENAPAD-S{\~a}o Paulo. This work was partially supported by the Brazilian Agency CNPq .",

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T2 - A first principles investigation

AU - Garcia, J. C.

AU - Justo, J. F.

AU - MacHado, W. V.M.

AU - Assali, L. V.C.

N1 - Funding Information: The calculations were performed at the computational facilities of CENAPAD-São Paulo. This work was partially supported by the Brazilian Agency CNPq .

PY - 2010/7

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N2 - 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.

AB - 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.

KW - Diamondoids

KW - Functionalization

KW - Nanostructures

KW - Self-assembly

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ER -

Boron and nitrogen functionalized diamondoids: A first principles investigation

Abstract

Bibliographical note

Keywords

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