Four superhard carbon allotropes: a first-principles study
نویسندگان
چکیده
منابع مشابه
Structural, vibrational and thermodynamic properties of carbon allotropes from first-principles: diamond, graphite, and nanotubes
The structural, dynamical, and thermodynamic properties of different carbon allotropes are computed using a combination of ab-initio methods: density-functional theory for total-energy calculations and density-functional perturbation theory for lattice dynamics. For diamond, graphite, graphene, and armchair or zigzag singlewalled nanotubes we first calculate the ground-state properties: lattice...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2012
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c2cp40531h