&lt;title&gt;Carbon nanotubes: formation and computer simulation&lt;/title&gt;

Melker, Alexander I.; Kornilov, Dimitri A.; Romanov, S. N.; Izotova, Nadya A.

doi:10.1117/12.517942

Cited by 3 publications

(3 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The ring structure appears to be the predominant isomer compared to the structures based on both pentagon and fullerene roads [28] but, in actual conditions, temperatures up to 2000 K [5] may lead to the formation of other structures. On the basis of symmetry, it may be possible for a ring structure to transform into symmetry-wise more stable fullerene structures much earlier than n = 38.…”

Section: Growth Beyond C 20 and Cage Closurementioning

confidence: 91%

“…Similarly, Tomanek, using tight-binding calculations [4], established that graphene sheets are more stable than rings at n > 26 and open-caged caps are more favourable than graphene sheets for n > 38. Four basic mechanisms of fullerene growth have been established [5], namely graphene-to-fullerene transformation, 1 Author to whom any correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

“…As most of the fullerene formation mechanisms occur at high temperatures, molecular dynamics seems to be the best way to simulate fullerene growth. Oh et al [10], Melker et al [5] and Zhao et al [11] used molecular dynamics to establish some picture for carbon cluster growth from carbon atoms, but the results are quite complicated, and in none of the work has C 60 been observed, which is experimentally the most dominant carbon cluster. The main problem area with molecular dynamics is that the formation mechanism progresses on its own without much manipulation and, like any other probabilistic process, the code takes a large number of random pathways.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Modelling of C₂addition route to the formation of C₆₀

Khan¹,

Ahmad

2006

Nanotechnology

View full text Add to dashboard Cite

To understand the phenomenon of fullerene growth during its synthesis, an attempt is made to model a minimum energy growth route using a semi-empirical quantum mechanics code. C(2) addition leading to C(60) was modelled and three main routes, i.e. cyclic ring growth, pentagon and fullerene road, were studied. The growth starts with linear chains and, at n = 10, ring structures begins to dominate. The rings continue to grow and, at some point n>30, they transform into close-cage fullerenes and the growth is shown to progress by the fullerene road until C(60) is formed. The computer simulations predict a transition from a C(38) ring to fullerene. Other growth mechanisms could also occur in the energetic environment commonly encountered in fullerene synthesis, but our purpose was to identify a minimal energy route which is the most probable structure. Our results also indicate that, at n = 20, the corannulene structure is energetically more stable than the corresponding fullerene and graphene sheet, however a ring structure has lower energy among all the structures up to n≤40. Additionally, we have also proved that the fullerene road is energetically more favoured than the pentagon road. The overall growth leading to cage closure for n = 60 may not occur by a single route but by a combination of more than one route.

show abstract

Section: Growth Beyond C 20 and Cage Closurementioning

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Modelling of C₂addition route to the formation of C₆₀

Khan¹,

Ahmad

2006

Nanotechnology

View full text Add to dashboard Cite

show abstract

Molecular Dynamics Study of the Destruction of Single-Walled Carbon Nanotubes under Tension

Melker

Kornilov

2005

Phys. Solid State

View full text Add to dashboard Cite

The Effect of Angular Momentum and Ostrogradsky-Gauss Theorem in the Equations of Mechanics

Prozorova

2020

Wseas Transactions on Fluid Mechanics

View full text Add to dashboard Cite

There are many experimental facts that currently cannot be described theoretically. A possible reason is bad mathematical models and algorithms for calculation, despite the many works in this area of research. The aim of this work is to clarificate the mathematical models of describing for rarefied gas and continuous mechanics and to study the errors that arise when we describe a rarefied gas through distribution function. Writing physical values conservation laws via delta functions, the same classical definition of physical values are obtained as in classical mechanics. Usually the derivation of conservation laws is based using the Ostrogradsky-Gauss theorem for a fixed volume without moving. The theorem is a consequence of the application of the integration in parts at the spatial case. In reality, in mechanics and physics gas and liquid move and not only along a forward path, but also rotate. Discarding the out of integral term means ignoring the velocity circulation over the surface of the selected volume. When taking into account the motion of a gas, this term is difficult to introduce into the differential equation. Therefore, to account for all components of the motion, it is proposed to use an integral formulation. Next question is the role of the discreteness of the description of the medium in the kinetic theory and the interaction of the discreteness and "continuity" of the media. The question of the relationship between the discreteness of a medium and its description with the help of continuum mechanics arises due to the fact that the distances between molecules in a rarefied gas are finite, the times between collisions are finite, but on definition under calculating derivatives on time and space we deal with infinitely small values. We investigate it

show abstract

<title>Carbon nanotubes: formation and computer simulation</title>

Cited by 3 publications

References 0 publications

Modelling of C₂addition route to the formation of C₆₀

Modelling of C₂addition route to the formation of C₆₀

Molecular Dynamics Study of the Destruction of Single-Walled Carbon Nanotubes under Tension

The Effect of Angular Momentum and Ostrogradsky-Gauss Theorem in the Equations of Mechanics

Contact Info

Product

Resources

About

<title>Carbon nanotubes: formation and computer simulation</title>

Cited by 3 publications

References 0 publications

Modelling of C2addition route to the formation of C60

Modelling of C2addition route to the formation of C60

Molecular Dynamics Study of the Destruction of Single-Walled Carbon Nanotubes under Tension

The Effect of Angular Momentum and Ostrogradsky-Gauss Theorem in the Equations of Mechanics

Contact Info

Product

Resources

About

Modelling of C₂addition route to the formation of C₆₀

Modelling of C₂addition route to the formation of C₆₀