Chemical Control and Spectral Fingerprints of Electronic Coupling in Carbon Nanostructures

Kłos, Jacek; Kim, Mijin; Alexander, Millard H.; Wang, YuHuang

doi:10.1021/acs.jpcc.6b09612

Cited by 3 publications

(3 citation statements)

References 30 publications

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“…In this section, we investigate the possibility of attaching OCCs to one or two of the carbon atoms in an exohedral or endohedral fullerene molecule C 60 using chemical engineering approaches [55]. The attraction of fullerenes lies in their relatively simple electronic structure and high symmetry, which might enable multiple applications [56][57][58]. For example, endohedral fullerenes, those that encase a suitable atom, are candidates for building a quantum computer [58][59][60][61][62][63][64].…”

Section: Exohedral and Endohedral Fullerenes With Occsmentioning

confidence: 99%

Prospects for laser cooling of polyatomic molecules with increasing complexity

Kłos

Kotochigova

2020

Phys. Rev. Research

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Optical cycling transitions and direct laser cooling have recently been demonstrated for a number of alkalineearth dimers and trimer molecules. This is made possible by diagonal Franck-Condon factors between the vibrational modes of the optical transition. Achieving a similar degree of cooling to microkelvin equivalent kinetic energy for larger polyatomic molecules, however, remains challenging. Since polyatomic molecules are characterized by multiple degrees of freedom and have a correspondingly more complex structure, it is far from obvious whether there exist polyatomic molecules that can repeatedly scatter photons. Here, we propose chemical substitution approaches to engineer large polyatomic molecules with optical cycling centers (OCCs) containing alkaline-earth oxide dimers or acetylenic alkaline-earth trimers (i.e., M−C ≡ C) connected to (CH) n chains or fullerenes. To validate the OCC-character of the selected molecules, we performed electronic structure calculations of the equilibrium configuration of both ground and excited potential energy surfaces, evaluated their vibrational and bending modes, and corresponding Franck-Condon factors for all but the most complex molecules. For fullerenes, we have shown that OCCs based on M−C ≡ C can perform better than those based on alkaline-earth oxide dimers. In addition, for heavier polyatomic molecules it might be advantageous to attach two OCCs, thereby potentially doubling the photon scattering rate and thus speeding up cooling rates.

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Section: Exohedral and Endohedral Fullerenes With Occsmentioning

confidence: 99%

Prospects for laser cooling of polyatomic molecules with increasing complexity

Kłos

Kotochigova

2020

Phys. Rev. Research

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“…In contrast, selective annealing of the outer tube may occur even more efficiently when both the inner tube and the recovering outer tube can be resonantly excited by the same laser, as evidenced by the synchronous increase of RBM intensity for both inner and outer tubes of the defunctionalized structures (Figure S4). The increase in RBM intensity for the inner tubes is not expected but may be due to functionalization-induced modification of the strong intrastructural coupling between inner and outer tubes of a nonfunctionalized DWCNT structure. − …”

Section: Resultsmentioning

confidence: 97%

“…The increase in RBM intensity for the inner tubes is not expected but may be due to functionalization-induced modification of the strong intrastructural coupling between inner and outer tubes of a nonfunctionalized DWCNT structure. 26−28 …”

Section: Resultsmentioning

confidence: 99%

Laser Lithography of a Tube-in-a-Tube Nanostructure

Piao

Wang

2017

ACS Nano

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Carbon nanotubes hold vast potential for device innovations because their optical and electronic properties can be synthetically tailored at a length scale unattainable by lithographic techniques. However, lithographic patterning of carbon nanotubes with electronic-type control remains one of the major problems for the integration of these nanomaterials for practical device applications. In this work, we propose a laser lithography method for direct-write patterning of devices on thin films of outer wall selectively functionalized double-walled carbon nanotubes (Tube^2). This method is enabled by the reversible removal of surface functional groups with a laser tuned into resonance with the inner tube of Tube^2. We show that it is possible to directly create patterned dot arrays and conductive pathways and circuits on insulating Tube^2 thin films by tuning the resonance of the direct-writing laser with the electronic type of the inner tube (i.e., metallic or semiconducting). The successful patterning was unambiguously confirmed with in situ Raman spectral imaging and electrical characterization. This work suggests the possibility of developing a nanostructure-specific nanofabrication technology reminiscent of thermal printing.

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Quantum scattering of icosahedron fullerene C60 with noble-gas atoms

Kłos,

Tiesinga,

Kotochigova

2024

Sci Rep

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There exist multiple ways to cool neutral molecules. A front runner is the technique of buffer gas cooling, where momentum-changing collisions with abundant cold noble-gas atoms cool the molecules. This approach can, in principle, produce the most diverse samples of cold molecules. We present quantum mechanical and semiclassical calculations of the elastic scattering differential cross sections and rate coefficients of the C60 fullerene with He and Ar noble-gas atoms in order to quantify the effectiveness of buffer gas cooling for this molecule. We also develop new three-dimensional potential energy surfaces for this purpose using dispersion-corrected density functional theory (DFT) with counterpoise correction. The icosahedral anisotropy of the molecular system is reproduced by expanding the potential in terms of symmetry-allowed spherical harmonics. Long-range dispersion coefficients have been computed from frequency dependent polarizabilities of C60 and the noble-gas atoms. We find that the potential of the fullerene with He is about five times shallower than that with Ar. Anisotropic corrections are very weak for both systems and omitted in the quantum scattering calculations giving us a nearly quantitative estimate of elastic scattering observables. Finally, we have computed differential cross sections at the collision energies used in experiments by Han et al. (Chem Phys Lett 235:211, 1995), corrected for the sensitivity of their apparatus, and we find satisfactory agreement for C60 scattering with Ar.

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Chemical Control and Spectral Fingerprints of Electronic Coupling in Carbon Nanostructures

Cited by 3 publications

References 30 publications

Prospects for laser cooling of polyatomic molecules with increasing complexity

Prospects for laser cooling of polyatomic molecules with increasing complexity

Laser Lithography of a Tube-in-a-Tube Nanostructure

Quantum scattering of icosahedron fullerene C60 with noble-gas atoms

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