Structural Trends Among Nanotubes of Group 13-15 Binary Hydrides

Jukka T. Tanskanen*, Mikko Linnolahti, Antti J. Karttunen, Tapani A. Pakkanen

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

Abstrakti

Structural characteristics of perhydrogenated single-walled group 13 nitride, phosphide, and arsenide nanotubes have been determined by quantum chemical calculations. Partial endo-hydrogenation is energetically beneficial for nanotubes beyond 1 nm in diameter, until which full exo-hydrogenation is relevant. The molecular structures of the partially endo-hydrogenated nanotubes are derived by rolling perhydrogenated group 13-15 monolayer sheets into cylinders. The structural principles of the resulting nanotubes are strongly influenced by electrostatic interactions between polarized surface hydrogen species. Generally, a low degree of polarization results in the preference for structures analogous to the (111) sheet of the diamond-like crystal, with a high degree of polarization resulting in the preference for the corresponding (110) structures.

AlkuperäiskieliEnglanti
Sivut10065-10069
Sivumäärä5
JulkaisuJournal of Physical Chemistry C
Vuosikerta113
Numero23
DOI - pysyväislinkit
TilaJulkaistu - 11 kesäkuuta 2009
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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