An unusual feature of end-substituted model carbon (6,0) nanotubes

Politzer, Peter; Murray, Jane S.; Lane, Pat; Concha, Monica C.; Jin, Ping; Peralta-Inga, Zenaida

doi:10.1007/s00894-005-0265-6

Cited by 28 publications

(18 citation statements)

References 52 publications

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“…Attachment of substituents at the end of the zigzag (6, 0) tube resulted in unusual electrostatic potential and average local ionization energy. However, such behavior was not found in armchair type tubes [136]. Substituted nanotubes have been predicted to be promising materials for application in nonlinear optics.…”

Section: Cntsmentioning

confidence: 98%

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

2010

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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.

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Section: Cntsmentioning

confidence: 98%

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

2010

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“…Model C3 also displays sp 2 binding at the N-N bonds with the boron appearing as an isolated atom; similar effects are seen in carbon and boron/nitrogen [40,41].…”

Section: Monovacancy Of N Stable (Initial and Final)mentioning

confidence: 69%

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

et al. 2011

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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.

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“…The sign of V(r) depends on whether the effects of the nuclei or the electrons are dominant at any point. The MEP has frequently been used to explore the chemical properties [33][34][35][36].…”

Section: Resultsmentioning

confidence: 99%

The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study

et al. 2011

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The thermodynamic and kinetic feasibility of H(2) dissociation on the BN, AlN, BP and AlP zigzag nanotubes has been investigated theoretically by calculating the dissociation and activation energies. We determined the BN and AlP tubes to be inert toward H(2) dissociation, both thermodynamically and kinetically. The reactions are endothermic by 5.8 and 3 kcal mol(-1), exhibiting high activation energies of 38.8 and 30.6 kcal mol(-1), respectively. Our results indicated that H(2) dissociation is thermodynamically favorable on both PB and AlN nanotubes. However, in spite of the thermodynamic feasibility of H(2) dissociation on PB types, this process is kinetically unfavorable due to partly high activation energy. Generally, we concluded that among the four studied tubes, the AlN nanotube may be an appropriate model for H(2) dissociation process, from a thermodynamic and kinetic stand point. We also indicated that H(2) dissociation is not homolytic, rather it takes place via a heterolytic bond cleavage. In addition, a comparative study has been performed on the electrical and geometrical properties of the tubes. Our analysis showed that the electrical conductivity of tubes is as follows: BP>AlP>BN>AlN depending on how to combine the electron rich and electron poor atoms.

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An unusual feature of end-substituted model carbon (6,0) nanotubes

Cited by 28 publications

References 52 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

The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study

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