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.
Alkuperäiskieli | Englanti |
---|---|
Sivut | 10065-10069 |
Sivumäärä | 5 |
Julkaisu | Journal of Physical Chemistry C |
Vuosikerta | 113 |
Numero | 23 |
DOI - pysyväislinkit | |
Tila | Julkaistu - 11 kesäk. 2009 |
OKM-julkaisutyyppi | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä |