The effect of electronegative substituents on the diamond nucleation on hexagonal boron nitride (h-BN) was investigated theoretically by using the DFT method. Fluorine and hydroxyl 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. A comparison between the nucleation of diamond on H-terminated and substituted h-BN edges showed only small energy differences. The effect of the larger electronegativities and radii of F and OH on the stabilization energy of the diamond nucleation was found to be minimized by the lengthening of the substituent-ring distance and by distortion of the geometry.

Carbone, M., Larsson, K., Carlsson, J. (1997). Diamond nucleation on hexagonal boron nitride: A theoretical investigation of the influence of nearest substituents. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 101(49), 9445-9448 [10.1021/jp971843o].

Diamond nucleation on hexagonal boron nitride: A theoretical investigation of the influence of nearest substituents

CARBONE, MARILENA;
1997-01-01

Abstract

The effect of electronegative substituents on the diamond nucleation on hexagonal boron nitride (h-BN) was investigated theoretically by using the DFT method. Fluorine and hydroxyl 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. A comparison between the nucleation of diamond on H-terminated and substituted h-BN edges showed only small energy differences. The effect of the larger electronegativities and radii of F and OH on the stabilization energy of the diamond nucleation was found to be minimized by the lengthening of the substituent-ring distance and by distortion of the geometry.
1997
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/03 - CHIMICA GENERALE E INORGANICA
English
Con Impact Factor ISI
Boron compounds; Fluorine; Molecular structure; Nucleation; Density functional theory (DFT); Electronegative substituents; Hexagonal boron nitride; Hydroxyl; Diamond films
Carbone, M., Larsson, K., Carlsson, J. (1997). Diamond nucleation on hexagonal boron nitride: A theoretical investigation of the influence of nearest substituents. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 101(49), 9445-9448 [10.1021/jp971843o].
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/2108/42967
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