Computational characterization of surfaces of model graphene systems

Peralta-Inga, Zenaida; Murray, Jane S.; Grice, M. Edward; Boyd, Sylke; O’Connor, Charles J.; Politzer, Peter

doi:10.1016/s0166-1280(01)00491-2

Cited by 36 publications

(26 citation statements)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[169]. Copyright 2009 American Chemical Society (Color figure online) Theoretical studies have shown that the edges of graphene sheets have significant influence on their chemical properties and reactivity [166,167]. Sharma et al [168] have recently reported by means of experimental investigation that single graphene sheet is about 10 times more reactive than bi-or multi-layers of graphene.…”

Section: Graphenementioning

confidence: 99%

“…Sharma et al [168] have recently reported by means of experimental investigation that single graphene sheet is about 10 times more reactive than bi-or multi-layers of graphene. Computational and experimental studies concluded that reactivity of edges is at least two times higher than the reactivity of the bulk single graphene sheet [166,167]. DFT calculations reveal that the HOMO and LUMO of perfect graphene are widely delocalized as p-conjugated orbitals over the graphene surface (Fig.…”

Section: Graphenementioning

confidence: 99%

See 1 more Smart Citation

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

2010

View full text Add to dashboard Cite

Large scientific community has been passionate in understanding different carbon nanostructures for last two decades. In this review, we present the general description of low-dimensional carbon allotropes such as fullerenes (0D), carbon nanotubes (1D), and graphene (2D). These structures have unique diversity of carbon-carbon bonds. Structures and electronic properties of fullerenes, small closed carbon cages, and giant fullerenes are illustrated. We point out the complexity in the area of fullerene research because of a wide range of structures and number of possible isomers of fullerenes. The concept of isolated pentagon rule in fullerenes is highlighted. We delineate the usefulness of pyramidalization angle in evaluating the curvature of fullerenes. The role of computational chemistry in identifying different isomers of fullerenes and validating the experimental results in ambiguous situations is also briefly mentioned. Properties of different types of carbon nanotubes, particularly singlewalled carbon nanotubes (SWCNTs) and their structural features are summarized. The use of pyramidalization angle (h P ) and p-orbital misalignment angles in predicting the reactivity of different carbon atom sites of SWCNTs is discussed. Finally, we outline the structures and electronic properties of graphene, and discuss the status of experimental investigations of this species.

show abstract

Section: Graphenementioning

confidence: 99%

Section: Graphenementioning

confidence: 99%

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

2010

View full text Add to dashboard Cite

show abstract

“…The electrostatic potential V(r) of a molecule, based on the static charge distributions of the nuclei and electrons within it, can be analyzed to predict the reactivity of the molecule [37]. If a molecule has an electron density ρ(r), then its electrostatic potential at any point r is given by…”

Section: Resultsmentioning

confidence: 99%

“…This potential has proven to be a particularly useful indicator of the sites or regions of a molecule to which an approaching electrophile will be attracted. It has been applied successfully to study interactions between reactants and to recognition in biological systems (e.g., in enzymesubstrate systems) [27,[37][38][39].…”

Section: Resultsmentioning

confidence: 99%

Influence of point defects on the electronic properties of boron nitride nanosheets

et al. 2011

View full text Add to dashboard Cite

Density functional theory was utilized to study the electronic properties of boron nitride (BN) sheets, taking into account the presence of defects. The structure considered consisted of a central hexagon surrounded by alternating pentagons (three) and heptagons (three). The isocoronene cluster model with an armchair edge was used with three different chemical compositions. In the first structure, three B-B bonds were formed where one B in the dimer was part of the central hexagon. In the second structure, three N-N-N bonds were formed at the periphery of the cluster, around the central hexagon. In the third structure, three N-N bonds were formed in a similar fashion to the first model. Our results indicated that the third structure was the most stable configuration; this exhibited planar geometry, semiconductor behavior, and ionic character. To explore the effects of doping, we replaced B and N atoms with C atoms, considering different atomic positions in the central hexagon. When an N atom was replaced with a C atom, the new structure was a semiconductor, but when a B atom was replaced with a C atom, the new structure was a semimetal. At the same time, the polarity increased, inducing covalent behavior. Replacing two N atoms with two C atoms also resulted in a semiconductor, while replacing two B atoms with two C atoms yielded a semimetal; in both cases the bonding was covalent. When three B (three N) atoms of the central hexagon were replaced with three C atoms, the new structure exhibited a transition to a conductor (remained a semiconductor) with low polarity. When monovacancies (N) and divacancies (B and N) were inserted into the lattice, the system was transformed into a covalent semiconductor. Finally, the electrostatic potential surface was calculated in order to explore intermolecular properties such as the charge distribution, which showed how the reactivity of the boron nitride sheets was affected by doping and orbital hybridization.

show abstract

“…Additional data of graphene forms is given in [22][23][24]. A series of two-dimensional sheets of hexagonal carbon rings, with hydrogens around the edges, has been investigated computationally as models for graphene [25]. There are a series of graphene derivatives reported; the basic ones are presented in [26]: C 62 H 20 (a 'flake' of graphite with hydrogen used to terminate the dangling bonds), graphene with adatom C 63 H 20 (a two-fold coordinated additional carbon atom on a graphene sheet; represents one of the stable structures of a carbon interstitial on graphite), graphene with adatom pair C 64 H 20 (two additional carbon atoms on a graphene sheet (represents an interstitial pair on the surface of graphite), and graphene with CO 3 molecule.…”

Section: Structure and Propertiesmentioning

confidence: 99%

Graphenes, One of the Hottest Areas in the Nanotechnology: Attention of Chemists is Needed

Kharissova¹,

Kharisov²

2008

TOICJ

View full text Add to dashboard Cite

show abstract

Computational characterization of surfaces of model graphene systems

Cited by 36 publications

References 47 publications

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

Influence of point defects on the electronic properties of boron nitride nanosheets

Graphenes, One of the Hottest Areas in the Nanotechnology: Attention of Chemists is Needed

Contact Info

Product

Resources

About