Vibrational anatomy of C90, C96, and C100 fullertubes: probing Frankenstein's skeletal structures of fullerene head endcaps and nanotube belt midsection

Schiemenz, Sandra; Koenig, Ryan M.; Stevenson, Steven; Avdoshenko, Stanislav M.; Popov, Alexey A.

doi:10.1039/d2nr01870e

Cited by 3 publications

(3 citation statements)

References 57 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Although there are no clear peaks at 1545 and 1577 cm –1 for [5,5] D 5h (1)-C 90 (Figure b) there is a clear peak at 1577 cm –1 for [5,5] D 5d (1)-C 100 (Figure c). This is independently confirmed by Popov and colleagues who reported a peak at 1575 cm –1 for [5,5] C 100 -D 5d (1) . Moving to a longer tubular length shown in Figure d, the [5,5] C 120 -D 5d (1) clearly exhibits peaks at both 1545 cm –1 and 1575 cm, –1 indicative of metallic character with a band gap of 1.435 eV.…”

Section: Fullertube Properties and Emerging Applicationssupporting

confidence: 72%

“…This is independently confirmed by Popov and colleagues who reported a peak at 1575 cm −1 for [5,5] C 100 -D 5d (1). 37 Moving to a longer tubular length shown in Figure 13d, the [5,5] C 120 -D 5d (1) clearly exhibits peaks at both 1545 cm −1 and 1575 cm, −1 indicative of metallic character with a band gap of 1.435 eV. This experimental finding suggests a steady progression toward metallic character as the tubular length and metallic character increase for longer fullertubes.…”

Section: Fullertube Properties and Emerging Applicationssupporting

confidence: 67%

See 1 more Smart Citation

Fullertubes: A 30-Year Story of Prediction, Experimental Validation, and Applications for a Long-Missing Family of Soluble Carbon Molecules

Stevenson,

Dorn

2024

Acc. Chem. Res.

Self Cite

View full text Add to dashboard Cite

Section: Fullertube Properties and Emerging Applicationssupporting

confidence: 72%

Section: Fullertube Properties and Emerging Applicationssupporting

confidence: 67%

Fullertubes: A 30-Year Story of Prediction, Experimental Validation, and Applications for a Long-Missing Family of Soluble Carbon Molecules

Stevenson,

Dorn

2024

Acc. Chem. Res.

Self Cite

View full text Add to dashboard Cite

“…While MS data reveal only the accurate elemental composition obtained from accurately measured signals in the MS spectrum, calculations on the DFT level of theory can reveal some insights into potential structures. Here, we used B3LYP/6-31G(d) level calculations with the Orca software package , to better understand how those smaller fullerenes transform into longer fullertubes. − The data in Figure a show the hydrocarbon-class compounds. Among a large number of hydrocarbons, some special compositions are in agreement with potential fullertube end-caps.…”

Section: Resultsmentioning

confidence: 99%

Naturally Occurring Allotropes of Carbon

Farmani,

Vetere,

Pfänder

et al. 2024

Anal. Chem.

View full text Add to dashboard Cite

Carbon is one of the most important chemical elements, forming a wide range of important allotropes, ranging from diamond over graphite to nanostructural materials such as graphene, fullerenes, and carbon nanotubes (CNTs). Especially these nanomaterials play an important role in technology and are commonly formed in laborious synthetic processes that often are of high energy demand. Recently, fullerenes and their building blocks (buckybowls) have been found in natural fossil materials formed under geological conditions. The question arises of how diverse nature can be in forming different types of natural allotropes of carbon. This is investigated here, using modern analytical methods such as ultrahigh-resolution mass spectrometry and transmission electron microscopy, which facilitate a detailed understanding of the diversity of natural carbon allotropes. Large fullerenes, fullertubes, graphene sheets, and double-and multiwalled CNTs together with single-walled CNTs were detected in natural heavy fossil materials while theoretical calculations on the B3LYP/6-31G(d) level of theory using the ORCA software package support the findings.

show abstract

Exploring the parameter space of an endohedral atom in a cylindrical cavity

Panchagnula,

Thom

2023

The Journal of Chemical Physics

View full text Add to dashboard Cite

Endohedral fullerenes, or endofullerenes, are chemical systems of fullerene cages encapsulating single atoms or small molecules. These species provide an interesting challenge of Potential Energy Surface determination as examples of non-covalently bonded, bound systems. While the majority of studies focus on C60 as the encapsulating cage, introducing some anisotropy by using a different fullerene, e.g., C70 can unveil a double well potential along the unique axis. By approximating the potential as a pairwise Lennard-Jones (LJ) summation over the fixed C cage atoms, the parameter space of the Hamiltonian includes three tunable variables: (M, ɛ, σ) representing the mass of the trapped species, the LJ energy, and length scales respectively. Fixing the mass and allowing the others to vary can imitate the potentials of endohedral species trapped in more elongated fullerenes. We choose to explore the LJ parameter space of an endohedral atom in C70 with ɛ ∈ [20, 150 cm−1], and σ ∈ [2.85, 3.05 Å]. As the barrier height and positions of these wells vary between [1, 264 cm−1] and [0.35, 0.85 Å] respectively, using a 3D direct product basis of 1D harmonic oscillator (HO) wavefunctions centred at the origin where there is a local maximum is unphysical. Instead we propose the use of a non-orthogonal basis set, using 1D HO wavefunctions centred in each minimum and compare this to other choices. The ground state energy of the X@C70 is tracked across the LJ parameter space, along with its corresponding nuclear translational wavefunctions. A classification of the wavefunction characteristics, namely the prolateness and “peanut-likeness” based on its statistical moments is also proposed. Excited states of longer fullerenes are assigned quantum numbers, and the fundamental transitions of Ne@C70 are tracked across the parameter space.

show abstract

Vibrational anatomy of C₉₀, C₉₆, and C₁₀₀ fullertubes: probing Frankenstein's skeletal structures of fullerene head endcaps and nanotube belt midsection

Abstract: Fullertubes are tubular fullerenes with nanotube-like middle section and fullerene-like endcaps. To understand how this intermediate form between spherical fullerenes and nanotubes is reflected in the vibrational modes, we performed...

Cited by 3 publications

References 57 publications

Fullertubes: A 30-Year Story of Prediction, Experimental Validation, and Applications for a Long-Missing Family of Soluble Carbon Molecules

Fullertubes: A 30-Year Story of Prediction, Experimental Validation, and Applications for a Long-Missing Family of Soluble Carbon Molecules

Naturally Occurring Allotropes of Carbon

Exploring the parameter space of an endohedral atom in a cylindrical cavity

Contact Info

Product

Resources

About