The effect of CH3 and Na on diamond nucleation on hexagonal boron nitride (h-BN) was investigated theoretically by using the DFT method. The methyl and sodium species were used as substituents on zigzag edge atoms of the basal plane. Outgrowths corresponding to diamond nuclei were calculated to be energetically more stable than the corresponding growth of graphite nuclei for both types of substituents. Only small energy differences were obtained for diamond nucleation on Na and CH3 substituted h-BN edges, respectively.
Carbone, M., Larsson, K., & Carlsson, J.O. (1998). Diamond nucleation on hexagonal boron nitride: A theoretical investigation of the influence of CH3 and Na substituents. JOURNAL OF PHYSICAL CHEMISTRY. B, MATERIALS, SURFACES, INTERFACES, & BIOPHYSICAL, 102(30), 5866-5869.
Tipologia: | Articolo su rivista |
Citazione: | Carbone, M., Larsson, K., & Carlsson, J.O. (1998). Diamond nucleation on hexagonal boron nitride: A theoretical investigation of the influence of CH3 and Na substituents. JOURNAL OF PHYSICAL CHEMISTRY. B, MATERIALS, SURFACES, INTERFACES, & BIOPHYSICAL, 102(30), 5866-5869. |
IF: | Con Impact Factor ISI |
Lingua: | English |
Settore Scientifico Disciplinare: | Settore CHIM/03 - Chimica Generale e Inorganica Settore CHIM/02 - Chimica Fisica |
Revisione (peer review): | Sì, ma tipo non specificato |
Tipo: | Articolo |
Rilevanza: | Rilevanza internazionale |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp981289y |
Stato di pubblicazione: | Pubblicato |
Data di pubblicazione: | 1998 |
Titolo: | Diamond nucleation on hexagonal boron nitride: A theoretical investigation of the influence of CH3 and Na substituents |
Autori: | |
Autori: | Carbone, M; Larsson, K; Carlsson, JO |
Appare nelle tipologie: | 01 - Articolo su rivista |