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. (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 [10.1021/jp981289y].

Diamond nucleation on hexagonal boron nitride: A theoretical investigation of the influence of CH3 and Na substituents

CARBONE, MARILENA;
1998-01-01

Abstract

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.
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/03 - Chimica Generale e Inorganica
Settore CHIM/02 - Chimica Fisica
English
Con Impact Factor ISI
CHEMICAL-VAPOR-DEPOSITION; EPITAXIAL-GROWTH; THIN-FILMS; CRYSTALLOGRAPHIC ORIENTATIONS; RAMAN MICROPROBE; GAS-PHASE; AB-INITIO; SURFACE; CVD; ENERGETICS
Carbone, M., Larsson, K., Carlsson, J. (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 [10.1021/jp981289y].
Carbone, M; Larsson, K; Carlsson, J
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/41258
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