A comparative study of density functional and density functional tight binding calculations of defects in graphene
نویسندگان
چکیده
منابع مشابه
Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach
Due to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young's moduli and average potential energy of the straight and curved graphenes with different curvat...
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ژورنال
عنوان ژورنال: physica status solidi (b)
سال: 2011
ISSN: 0370-1972
DOI: 10.1002/pssb.201100630