Crystal engineering using functionalized adamantane.
J Phys Condens Matter
; 22(31): 315303, 2010 Aug 11.
Article
en En
| MEDLINE
| ID: mdl-21399359
ABSTRACT
We performed a first-principles investigation on the structural, electronic and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen substitutional functionalizations, were considered to build zinc blende and wurtzite crystals, and the resulting structures presented large bulk moduli and cohesive energies, wide and direct bandgaps, and low dielectric constants (low-κ materials). Those properties provide stability for such structures up to room temperature, superior to those of typical molecular crystals. This indicates a possible road map for crystal engineering using functionalized diamondoids, with potential applications ranging from space filling between conducting wires in nanodevices to nano-electromechanical systems.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Condens Matter
Asunto de la revista:
BIOFISICA
Año:
2010
Tipo del documento:
Article
País de afiliación:
Brasil