1Molecular Engineering Laboratory, Department of Physics University of Patras, Patra, 26500 GR, Greece
2Institute of Electronic Structure and Laser, Foundation for Research and Technology, Vassilika Vouton, P.O. Box 1385, Heraklion 71110 GR, Greece
Adv. Mater. Lett., 2017, 8 (3), pp 256-261
DOI: 10.5185/amlett.2017.7104
Publication Date (Web): Jan 28, 2017
Copyright © IAAM-VBRI Press
E-mail: zdetsis@upatras.gr
Using suitable Density Functional Theory (DFT) methods and models of various sizes and symmetries, we have obtained the aromaticity pattern of infinite graphene, which is an intrinsically collective effect, by a process of “spatial” evolution. Using a similar process backwards we obtain the distinct aromaticity pattern(s) of finite nanographenes, graphene dots, antidots, and graphene nanoribbons. We have shown that the periodicities in the aromaticity patterns and the band gaps of graphene nanoribbons and carbon nanotubes, are rooted in the fundamental aromaticity pattern of graphene and its size evolution, which is uniquely determined by the number of edge zigzag rings. For graphene antidots the nature of the aromaticity and related properties are largely depended on the degree of antidot passivation. For atomically precise armchair nanoribbons (AGNRs), the aromaticity and the resulting band gaps, besides the number of zigzag rings which determines their widths, are also depended on the finite length of the ribbons, which is usually overlooked in the literature. Thus, we have fully rationalized the aromatic and electronic properties of graphene and various nanographene(s) and we have bridged some of the observed discrepancies for the band gaps in atomically precise AGNRs by judicially introducing the “effective” band gaps as well.
Celebrating 10th Years of Diamond Open Access Publishing in Advanced Materials
Cerebral Oxygenation Studies Through Near Infrared Spectroscopy: A Review
Analysis of Fine Sulfoaluminate Cement by Strength and Thermogravimetric Analysis
Characterization of the Interfacial Surface Energy for Composite Electrical Conduction Measurements using Two Full Range Percolation Threshold Models
Quantitative Detect of Fatigue of Membrane of Erythrocyte in Uniform Shear Field
Ecofriendly-developed Polyacrylic Acid-coated Magnetic Nanoparticles as Catalysts in Photo-fenton Processes
Evaluation of Drug Interactions with Medications Prescribed to Ambulatory Patients with Metabolic Syndrome in Urban Area
Fiber-reinforced Cementitious Composite: Sensitivity Analysis and Parameter Identification
Evaluation of Drug Utilization Patterns Based on World Health Organization Drug use Indicators at Outpatients Clinics
Are Quantitatively Micro-machined Scaffolds Effective for Cell Technology?
Synthesis and Characterization of Gold Nanoparticles from Lobelia Nicotianifolia Leaf Extract and its Biological Activities
Advanced Oxidations of Tartrazine Azo-dye
Antifungal Activity of Salvia jordanii Against the Oral Thrush Caused by the Cosmopolitan Yeast Candida albicans among Elderly Diabetic Type 2 patients
Advanced Materials Congress Celebrating 10th Years of Establishment
Secure Management of Networked Batteries for Building Integrated Photovoltaics (BIPV) Systems
The Cause of 100-year Low Carbonated Concrete of the Bridge
Organic Montmorillonite Intercalated Nano-composites Prevent Post-Surgical Associated Infections
Morphology/tensile Performance Relationship for LLDPE/PP Double Gated Injected Blends
Preparation and Characterization of Nickel Ferrite Nanoparticles via Sol-gel Method
Nitrogen-doped Diamond Nanowire Gas Sensor for the Detection of Methane
Manufacture of Functional Open-cell Al Foams with Recycled Al Scraps using NaCl Ball Space Holder
Vilsmeier-Haack Transformations under Non Classical Conditions
New Application of Highly Vesicular Basalt from Jabel Isbil Volcano (Dhamar-Rada'a Volcanic Field), Yemen
An Assessment of Tribological Characteristics under different Operating Condition
Functional Bi Coatings as A Perspective Material for Radiation Shields Production against Electron Radiation
Effects of Silica Modified NiFe2O4 on the Dielectric and Electrical Properties of NiFe2O4 filled Poly (methyl methacrylate) Composites
_1572929082.jpg)
Copyright ©2010-2020 VBRI Press
Full Article