Diamond Nucleation on Hexagonal Boron Nitride: A Theoretical Investigation of the Influence of CH_3 and Na Substituents

M. Carbone; K. Larsson; J.-O. Carlsson

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Diamond Nucleation on Hexagonal Boron Nitride: A Theoretical Investigation of the Influence of CH_3 and Na Substituents

机译：六方氮化硼上的金刚石成核作用：CH_3和Na取代基影响的理论研究

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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.

机译：利用DFT方法，从理论上研究了CH_3和Na对六方氮化硼（h-BN）金刚石成核的影响。甲基和钠物质用作基平面的锯齿形边缘原子上的取代基。对于两种类型的取代基，计算得出的与金刚石核相对应的产物在能量上比石墨核的相应生长更稳定。分别在Na和CH_3取代的h-BN边缘上，金刚石成核仅获得很小的能量差。

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《The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical》 |1998年第30期|共4页
作者
M. Carbone; K. Larsson; J.-O. Carlsson;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Diamond Nucleation on Hexagonal Boron Nitride: A Theoretical Investigation of the Influence of CH_3 and Na Substituents [J] . M. Carbone, K. Larsson, J.-O. Carlsson The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 1998,第30期

机译：六方氮化硼上的金刚石成核作用：CH_3和Na取代基影响的理论研究
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Diamond Nucleation on Hexagonal Boron Nitride: A Theoretical Investigation of the Influence of CH_3 and Na Substituents

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