Boron and nitrogen functionalized diamondoids: A first principles investigation

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 ad...

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Veröffentlicht in:	Diamond and related materials 2010-07, Vol.19 (7), p.837-840
Hauptverfasser:	Garcia, J.C., Justo, J.F., Machado, W.V.M., Assali, L.V.C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Boron Cross-disciplinary physics: materials science rheology Crystals Diamondoids Diamonds Electronics Energy gaps (solid state) Exact sciences and technology Functionalization Materials science Mathematical analysis Nanoscale materials and structures: fabrication and characterization Nanostructures Other topics in nanoscale materials and structures Physics Roads Self assembly
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Beschreibung
Zusammenfassung:	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.
ISSN:	0925-9635 1879-0062
DOI:	10.1016/j.diamond.2010.02.007