On the stability of single-walled carbon nanotubes and their binding strengths
Artikel i vetenskaplig tidskrift, 2012

We have studied the relative stability of hydrogen-terminated single-walled carbon nanotubes (SWNTs) segments, and open-ended SWNT fragments of varying diameter and chirality that are present at the interface of the catalytic metal particles during growth. We have found that hydrogen-terminated SWNTs differ by < 1 eV in stability among different chiralities, which presents a challenge for selective and property-controlled growth. In addition, both zigzag and armchair tubes can be the most stable chirality of hydrogen-terminated SWNTs, which is a fundamental obstacle for property-controlled growth utilizing thermodynamic stability. In contrast, the most armchair-like open-ended SWNTs segments are always the most stable ones, followed in sequence by chiral index up to the least stable zigzag segments. We explain the ordering by triple bond stabilization of the carbon dangling bonds at the open ends, which is a fragment stabilization effect that is only manifested when all bonds between two layers are broken. We show convincingly that the bond strength difference between zigzag and armchair tubes is not present when individual bonds are broken or formed. © Springer-Verlag 2012.

Density functional theory

Vapor-liquid-solid mechanism

CVD growth

Carbon nanotubes

Författare

Jakub Baran

Chalmers, Teknisk fysik, Kemisk fysik

University College Cork

Wojchiech Kolodziejczyk

University College Cork

AKademia Medyczna Wroclawiu

Peter Larsson

Uppsala universitet

Rajeev Ahuja

Uppsala universitet

Andreas J Larsson

University College Cork

Theoretical Chemistry Accounts

1432-881X (ISSN) 1432-2234 (eISSN)

Vol. 131 9 1-8

Ämneskategorier

Materialkemi

Annan kemiteknik

Annan kemi

DOI

10.1007/s00214-012-1270-3

Mer information

Senast uppdaterat

2022-11-22