Diamond Nucleation on Hexagonal Boron Nitride:  A Theoretical Investigation of the Influence of CH₃ and Na Substituents

Abstract

The effect of CH 3 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 CH 3 substituted h-BN edges, respectively.

Hydrogen and Fluorine Adsorption on the h-BN (001) Plane

“…All angles ν BNB are 119.9°, and consequently the N atoms remain in their sp 2 hybridization state. Even though the electron distribution is uniform over the B 3 N 3 rings, the electronegativity difference between B and N implies a partial charge transfer from the boron to the nitrogen atoms. , The gaseous fluorine atoms therefore experience a stronger electron repulsion when approaching the N surface atoms than they do approaching the B surface atoms. The F atoms are therefore somewhat repelled.…”

Friction and a Tribochemical Reaction between Ice and Hexagonal Boron Nitride: A Theoretical Study

“…It is used in several applications, for example, as a protective layer on surfaces [1][2][3][4][5][6][7], as a substrate [8][9][10][11][12][13][14], as an additive in engine oils and plastics [15][16][17][18], and as a solid lubricant [19]. Various surfaces can be coated by h-BN [1][2][3][4][5][6][7][8], including Cu [1,2,8], Rh [4], Ni [6], and Pd [5,7].…”