Energetics and stability of nanostructured amorphous carbon

被引：40

作者：

Fyta, MG ^{[1
]}

Remediakis, IN ^{[1
]}

Kelires, PC ^{[1
]}

机构：

[1] Univ Crete, Dept Phys, Iraklion, Crete, Greece

来源：

PHYSICAL REVIEW B | 2003年 / 67卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.67.035423

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Monte Carlo simulations, supplemented by ab initio calculations, shed light onto the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is shown to determine in a large degree the stability and the relative energy differences among carbon phases. Diamonds are stable structures in matrices with sp(3) fraction over 60%. Schwarzites are stable in low-coordinated networks. Other sp(2)-bonded structures are metastable.

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