Idioma:

The Importance of Strong Carbon−Metal Adhesion for Catalytic Nucleation of Single-Walled Carbon Nanotubes

Ding, Feng ; Larsson, Peter ; Larsson, J. Andreas ; Ahuja, Rajeev ; Duan, Haiming ; Rosén, Arne ; Bolton, Kim

Nano letters, 2008-02, Vol.8 (2), p.463-468 [Periódico revisado por pares]

Washington, DC: American Chemical Society

Texto completo disponível

Citações Citado por

Enviar para

Título:
The Importance of Strong Carbon−Metal Adhesion for Catalytic Nucleation of Single-Walled Carbon Nanotubes
Autor: Ding, Feng ; Larsson, Peter ; Larsson, J. Andreas ; Ahuja, Rajeev ; Duan, Haiming ; Rosén, Arne ; Bolton, Kim
Assuntos: ab-initio ; Adhesiveness ; Beräkningsfysik ; Carbon - chemistry ; Catalytic methods ; Chemical Sciences ; Computational physics ; Computer Simulation ; Cross-disciplinary physics: materials science; rheology ; Crystallization - methods ; datormodellering ; decomposition ; Energi och material ; ENGINEERING AND TECHNOLOGY ; Exact sciences and technology ; Fysik ; generalized gradient approximation ; growth mechanisms ; in-situ observations ; Kemi ; Macromolecular Substances - chemistry ; Materials Engineering ; Materials Science ; Materials Testing ; Materialteknik ; Materialvetenskap ; Metals - chemistry ; Methods of nanofabrication ; Models, Chemical ; Models, Molecular ; Molecular Conformation ; molecular-dynamics ; nanoparticles ; Nanoscale materials and structures: fabrication and characterization ; Nanotechnology - methods ; Nanotubes ; Nanotubes, Carbon - chemistry ; Nanotubes, Carbon - ultrastructure ; NATURAL SCIENCES ; NATURVETENSKAP ; Other physics ; Particle Size ; Physics ; scale ; Surface Properties ; TEKNIK OCH TEKNOLOGIER ; temperature ; Övrig fysik
É parte de: Nano letters, 2008-02, Vol.8 (2), p.463-468
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
Descrição: Density functional theory is used to show that the adhesion between single-walled carbon nanotubes (SWNTs) and the catalyst particles from which they grow needs to be strong to support nanotube growth. It is found that Fe, Co, and Ni, commonly used to catalyze SWNT growth, have larger adhesion strengths to SWNTs than Cu, Pd, and Au and are therefore likely to be more efficient for supporting growth. The calculations also show that to maintain an open end of the SWNT it is necessary that the SWNT adhesion strength to the metal particle is comparable to the cap formation energy of the SWNT end. This implies that the difference between continued and discontinued SWNT growth to a large extent depends on the carbon−metal binding strength, which we demonstrate by molecular dynamics (MD) simulations. The results highlight that first principles computations are vital for the understanding of the binding strength's role in the SWNT growth mechanism and are needed to get accurate force field parameters for MD.
Editor: Washington, DC: American Chemical Society
Idioma: Inglês

Links

Voltar para lista de resultados

Anterior Resultado 2 Avançar Ir para próxima página

Realização: Logos de Redes Sociais:

The Importance of Strong Carbon−Metal Adhesion for Catalytic Nucleation of Single-Walled Carbon Nanotubes

Ding, Feng ; Larsson, Peter ; Larsson, J. Andreas ; Ahuja, Rajeev ; Duan, Haiming ; Rosén, Arne ; Bolton, Kim

Washington, DC: American Chemical Society

Buscando em bases de dados remotas. Favor aguardar.