On the stability of single-walled carbon nanotubes and their binding strengths

Baran, Jakub D.; Kołodziejczyk, Wojciech; Larsson, Peter; Ahuja, Rajeev; Larsson, Andréas

doi:10.1007/s00214-012-1270-3

Cited by 7 publications

(8 citation statements)

References 78 publications

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“…As seen in Fig. S2, the armchair interface energy is lower than the zigzag interface energy, in agreement with previous studies [25][26][27]. Thus, for short armchair and zigzag tubes with the same termination the armchair tube has a lower energy.…”

Section: Resultssupporting

confidence: 91%

Analytical modelling of single-walled carbon nanotube energies: the impact of curvature, length and temperature

Hedman

Larsson

2020

SN Appl. Sci.

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Recent breakthroughs in the field of single-walled carbon nanotube (SWCNT) growth have been achieved by combining theoretical models with experiments. Theoretical models rely on accurate energies for SWCNTs, obtained via first principle calculations in the form of density functional theory (DFT). Such calculations are accurate, but time and resource intensive which limits the size and number of systems that can be studied. Here, we present a new analytical model consisting of three fundamental energy expressions, parametrized using DFT, for fast and accurate calculation of SWCNT energies at any temperature. Tests against previously published results show our model having excellent accuracy, with an root mean square error in total energies below 2 meV per atom as compared to DFT. We apply the model to study SWCNT growth on Ni catalysts at elevated temperatures by investigating the SWCNT/catalyst interface energy. Results show that the most stable interface shifts towards chiral edges as the temperature increases. The model's ability to perform calculations at any temperature in combination with its speed and flexibility will allow researcher to study more and larger systems, aiding future research into SWCNT growth.

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Section: Resultssupporting

confidence: 91%

Analytical modelling of single-walled carbon nanotube energies: the impact of curvature, length and temperature

Hedman

Larsson

2020

SN Appl. Sci.

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“…As reported in earlier studies, hydrogen-terminated tube segments with a zigzag character have antiferromagnetic ground states 75 76 77 . We report energy windows (∆E) of the difference between the most stable and least stable SWNT within the series (see Table 1 ) in agreement with previously reported values for the 9 to 11 series 58 , and the 12 and 13 series 59 .…”

Section: Resultssupporting

confidence: 89%

“…It has been shown that it is possible to affect the chirality of the growing SWNT by varying the experimental conditions, such as catalyst composition 12 14 15 16 52 53 54 55 temperature 56 , carbon precursor 10 17 , carrier gas pressure 57 , and catalyst support 11 18 . Concurrently, several reports have investigated the energetic stability of different chiralities 58 59 and their caps 60 61 62 63 , and some studies have also compared theoretical and experimental data in an effort to clarify the production of SWNTs of certain chiralities 64 65 . However, despite numerous studies on the production of SWNTs, a detailed understanding of the correlation between experiment and theory is lacking.…”

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confidence: 99%

On the Stability and Abundance of Single Walled Carbon Nanotubes

Hedman

Barzegar

Rosén

et al. 2015

Sci Rep

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Many nanotechnological applications, using single-walled carbon nanotubes (SWNTs), are only possible with a uniform product. Thus, direct control over the product during chemical vapor deposition (CVD) growth of SWNT is desirable, and much effort has been made towards the ultimate goal of chirality-controlled growth of SWNTs. We have used density functional theory (DFT) to compute the stability of SWNT fragments of all chiralities in the series representing the targeted products for such applications, which we compare to the chiralities of the actual CVD products from all properly analyzed experiments. From this comparison we find that in 84% of the cases the experimental product represents chiralities among the most stable SWNT fragments (within 0.2 eV) from the computations. Our analysis shows that the diameter of the SWNT product is governed by the well-known relation to size of the catalytic nanoparticles, and the specific chirality is normally determined by the product’s relative stability, suggesting thermodynamic control at the early stage of product formation. Based on our findings, we discuss the effect of other experimental parameters on the chirality of the product. Furthermore, we highlight the possibility to produce any tube chirality in the context of recent published work on seeded-controlled growth.

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“…There are considerable differences in the bond strength of armchair and zigzag SWNT and graphene edges, 17,18,[43][44][45][46] which originate from fragment stabilization in the form of triple bond formation on armchair edges. 47,48 This has been shown to be a collective effect that occurs when several neighboring bonds are broken, however, the individual M-C bonds are of equal strength even for the two extreme armchair and zigzag ends. 47,48 We have thus opted to calculate the M-C bond strengths for the zigzag tubes (10,0) and (5,0) that do not undergo triple-bond fragment stabilization.…”

Section: Resultsmentioning

confidence: 99%

“…47,48 This has been shown to be a collective effect that occurs when several neighboring bonds are broken, however, the individual M-C bonds are of equal strength even for the two extreme armchair and zigzag ends. 47,48 We have thus opted to calculate the M-C bond strengths for the zigzag tubes (10,0) and (5,0) that do not undergo triple-bond fragment stabilization. In Fig.…”

Section: Resultsmentioning

confidence: 99%