Ab initio NMR chemical shift of diamond, chemical-vapor-deposited diamond, and amorphous carbon

被引：61

作者：

Mauri, F

Pfrommer, BG

Louie, SG

机构：

[1] UNIV CALIF BERKELEY,LAWRENCE BERKELEY LAB,DIV MAT SCI,BERKELEY,CA 94720

[2] PPH ECUBLENS,IRRMA,CH-1015 LAUSANNE,SWITZERLAND

来源：

PHYSICAL REVIEW LETTERS | 1997年 / 79卷 / 12期

关键词：

D O I：

10.1103/PhysRevLett.79.2340

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The NMR chemical shift spectra of diamond, chemical-vapor-deposited (CVD) diamond, and diamondlike amorphous carbon are computed from first principles. The results of our calculation are in excellent agreement with experiments, and are useful for the interpretation of the NMR spectra in terms of the microscopic structure of the materials. In particular, we show that the NMR and Raman linewidths in polycrystalline CVD diamond are due to stress fluctuations, and we support a heterogeneous model for the amorphous hydrogenated phase.

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页码：2340 / 2343

页数：4

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