Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes
نویسندگان
چکیده
منابع مشابه
Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes.
With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4902806