Edge-Termination and Core-Modification Effects of Hexagonal Nanosheet Graphene
نویسندگان
چکیده
منابع مشابه
Edge-termination and core-modification effects of hexagonal nanosheet graphene.
Optimized geometries and electronic structures of two different hexagonal grapheme nanosheets (HGNSs), with armchair (n-A-HGNS, n = 3-11) and zigzag (n-Z-HGNS, n = 1-8) edges have been calculated by using the GGA/PBE method implemented in the SIESTA package, with the DZP basis set, where n represents the number of peripheral rings. The computed HOMO-LUMO energy gap (Eg = ELUMO - EHOMO) decrease...
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ژورنال
عنوان ژورنال: Molecules
سال: 2014
ISSN: 1420-3049
DOI: 10.3390/molecules19022361