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

被引：4

作者：

Carbone, M

Larsson, K

Carlsson, JO

机构：

[1] Angstrom Lab, Dept Inorgan Chem, S-75121 Uppsala, Sweden

[2] Univ Roma Tor Vergata, Dept Chem Sci & Technol, I-00133 Rome, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1998年 / 102卷 / 30期

关键词：

D O I：

10.1021/jp981289y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：5866 / 5869

页数：4

共 32 条

[1]

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