Coaxially Stacked Coronene Columns inside Single‐Walled Carbon Nanotubes

Okazaki, Toshiya; Iizumi, Yoko; Okubo, Sho; Kataura, Hiromichi; Liu, Zheng; Suenaga, Kazu; Tahara, Yoshio; Yudasaka, Masako; Okada, Susumu; Iijima, Sumio

doi:10.1002/anie.201007832

Cited by 93 publications

(115 citation statements)

References 34 publications

(70 reference statements)

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“…No binding in calculation using GGA is also reported between noble gas atom and metal (22). Inclusion of van der Waals interaction can explain the preference of the molecule to align perpendicular to the tube axis (23), a result that is consistent with experimental results for stacked molecules inside CNT (24). We found that the preferable orientation of the acetylene molecule can be explained by using the Lennard-Jones potential.…”

Section: Methodssupporting

confidence: 78%

Pulse-induced nonequilibrium dynamics of acetylene inside carbon nanotube studied by an ab initio approach

Miyamoto

Zhang

Rubio

2012

Proc. Natl. Acad. Sci. U.S.A.

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Nanoscale molecular confinement substantially modifies the functionality and electronic properties of encapsulated molecules. Many works have approached this problem from the perspective of quantifying ground-state molecular changes, but little is known about the nonequilibrium dynamics of encapsulated molecular system. In this letter, we report an analysis of the nonequilibrium dynamics of acetylene (C 2 H 2 ) inside a semiconducting carbon nanotube (CNT). An ultrashort high-intense laser pulse (2 fs width and 10 15 W/cm 2 intensity) brings the systems out of equilibrium. This process is modeled by comprehensive first-principles time-dependent density-functional simulations. When encapsulated, acetylene dimer, unlike a single acetylene molecule, exhibits correlated vibrational dynamics (C–C bond rotation and H–C–C bending) that is markedly different from the dynamics observed in the gas phase. This result highlights the role of CNT in modulating the optical electric field within the tube. At longer simulation timescales (> 20 fs) in the largest-diameter tube studied here [CNT(14,0)], we observe synchronized rotation about the C–C axes in the dimer and ultimately ejection of one of the four hydrogen atoms. Our results illustrate the richness of photochemical phenomena in confined geometries.

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Section: Methodssupporting

confidence: 78%

Pulse-induced nonequilibrium dynamics of acetylene inside carbon nanotube studied by an ab initio approach

Miyamoto

Zhang

Rubio

2012

Proc. Natl. Acad. Sci. U.S.A.

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“…[22] The emission spectrum in the range of 400-500 nm revealed signature of vibrational progression [23] and nearly holds mirrorimage relationship with the absorption bands (Figure 2 b) with a relatively small stokes shift, which is indicative of small structural relaxation in the excited state as one can expect for J-aggregation. [21] Relatively larger spectral width and stokes shift in the present case compared to classical example of J-aggregated cyanine dyes can be attributed to limited numbers of coherently coupled molecules as also observed for perylene dyes.…”

mentioning

confidence: 93%

Hydrogen‐Bonding‐Mediated J‐Aggregation and White‐Light Emission from a Remarkably Simple, Single‐Component, Naphthalenediimide Chromophore

Molla

Ghosh

2012

Chemistry A European J

122

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“…The guest molecules in CNTs tend to possess a different conformation to that of their bulk phases. For instance, coronene, a typical aromatic molecule comprising 24 C atoms whose edges are completely terminated by H atoms, [16][17][18] forms a stacked structure inside CNTs in which the tilt angle of the molecule is shallower than that in their bulk herringbone structure. 18) Because of the formation of this hybrid structure, the electronic properties of both the CNT and coronene molecule are expected to be slightly different from those of isolated structures.…”

Section: Introductionmentioning

confidence: 99%

Energetics and Electronic Structures of Carbon Nanotubes Encapsulating Polycyclic Aromatic Hydrocarbon Molecules

et al. 2014

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We report total-energy electronic structure calculations that provide energetics of the encapsulation of polycyclic aromatic hydrocarbon (PAH) molecules coronene, sumanene, and corannulene into carbon nanotubes (CNTs) and electronic structures of the resulting carbon hybrid structures. Our calculations elucidate that the encapsulation of these PAHs into CNTs is an exothermic reaction for nanotubes with indexes of ð16; 0Þ, ð17; 0Þ, and ð18; 0Þ or thicker for coronene, sumanene, and corannulene molecules, respectively, and that the energy gain upon encapsulation is up to 1 eV per molecule. We also find that the stacking arrangement of encapsulated PAH molecules depends on the molecular species and inner spacing of the CNTs: coronene is tilted to the CNT axis in its stable conformation, sumanene is stacked normal to the CNT axis, and corannulene is randomly arranged along the CNT axis. The electron states of the PAH-CNT hybrids depend on both the space inside the CNTs and the tilting angle of the PAH molecules with respect to the CNTs, leading to substantial hybridization between ³ states of the PAH molecules and CNTs.

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Coaxially Stacked Coronene Columns inside Single‐Walled Carbon Nanotubes

Cited by 93 publications

References 34 publications

Pulse-induced nonequilibrium dynamics of acetylene inside carbon nanotube studied by an ab initio approach

Pulse-induced nonequilibrium dynamics of acetylene inside carbon nanotube studied by an ab initio approach

Hydrogen‐Bonding‐Mediated J‐Aggregation and White‐Light Emission from a Remarkably Simple, Single‐Component, Naphthalenediimide Chromophore

Energetics and Electronic Structures of Carbon Nanotubes Encapsulating Polycyclic Aromatic Hydrocarbon Molecules

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