Bonding and magnetism in nanosized graphene molecules: Singlet states of zigzag edged hexangulenes C(6m(2) )H(6m)(m=2,3,...,10).
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Summary
A novel molecular phenomenon is predicted on the basis of trends identified in an ab initio density functional theory study of the electronic and geometric structure of the hexagonal shaped zigzag edged graphene hydrocarbon molecules that results in a monotonic decrease in atomic charge from center to perimeter.
- Type
- article
- Published
- 2009-12-04
- Cited by
- 22
- References
- 40
- Access
- Open access
- OpenAlex
- https://openalex.org/W334111595
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:13129036
Keywords
Graphene, Zigzag, Bond length, Chemistry, Ab initio
References
- Geometry, bonding and magnetism in planar triangulene graphene molecules with D3h symmetry: Zigzag Cm∗∗2+4m+1H3m+3Cm∗∗2+4m+1H3m+3 (m = 2, …, 15)
- Projector augmented-wave method.
- Magnetic Structure of Nano-Graphite Möbius Ribbon
- Restricted Ensemble-Referenced Kohn-Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes.
- Graphitic polymer strips with edge states
- From ultrasoft pseudopotentials to the projector augmented-wave method
- Edge-state signature in optical absorption of nanographenes: Tight-binding method and time-dependent density functional theory calculations
- Bonding and Magnetism in High Symmetry Nano-Sized Graphene Molecules: Linear Acenes C4m+2H2m+4 (m=2,…25); Zigzag Hexangulenes C6m**2H6m (m=2,…10); Crenelated Hexangulenes C6(3m**2−3m+1)H6(2m−1) (m=2,…6); Zigzag Triangulenes Cm**2+4m+1H6m (m=2,…15)
- Edge state on hydrogen-terminated graphite edges investigated by scanning tunneling microscopy
- The effect of molecular vibrations on apparent bond lengths. III. Diatomic molecules
- Magnetic Ordering in an Organic Polymer
- Atoms in molecules : a quantum theory
- Altering low-bias transport in zigzag-edge graphene nanostrips with edge chemistry
- Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
- Edge versus interior in the chemical bonding of graphene materials
- Electronic structure and stability of semiconducting graphene nanoribbons.
- Spin and band-gap engineering in doped graphene nanoribbons
- Phase control of graphene nanoribbon by carrier doping: appearance of noncollinear magnetism.
- The crystal and molecular structure of coronene
- First principles study of magnetism in nanographenes.
Cited by
- Novel properties of graphene nanoribbons: a review
- Triplet states of zigzag edged hexagonal graphene molecules C(6m∗∗2)H(6m) (m = 1, 2, 3, ..., 10) and carbon based magnetism.
- Catecholate and 2,3-acenediolate complexes of d0 ions as prospective materials for molecular electronics and spintronics
- Perspective: The dawning of the age of graphene.
- Edge versus interior in the chemical bonding and magnetism of zigzag edged triangular graphene molecules.
- Magnetism and bonding in graphene nanodots with H modified interior, edge, and apex.
- Formation of nascent soot and other condensed-phase materials in flames
- Graphene nanodots with intrinsically magnetic protrusions.
- Effects of size on the structure and the electronic properties of graphene nanoribbons
- Tuning of electronic properties of fullerene-oligothiophene layers
- Edge-functionalized graphene nanoflakes as selective gas sensors
- Magnetism and structure of graphene nanodots with interiors modified by boron, nitrogen, and charge.
- Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation
- Characteristic spectral patterns in the carbon-13 nuclear magnetic resonance spectra of hexagonal and crenellated graphene fragments.
- Faraday Rotation in Graphene Quantum Dots: Interplay of Size, Perimeter Type, and Functionalization
- Interaction of Cobalt Atoms, Dimers, and Co4 Clusters with Circumcoronene: A Theoretical Study
- Theoretical characterization in the functionalization and design of low dimensional systems: carbon transition metal nanostructures and phosphorene isoelectronic compounds
- Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method.
- Electronic properties of the coronene series from thermally-assisted-occupation density functional theory
- Properties of Nanographenes
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