Non-equilibrium steady state conductivity in cyclo[18]carbon and its boron nitride analogue

Raeber, Alexandra E.; Mazziotti, David A.

doi:10.1039/d0cp04172f

Cited by 40 publications

(38 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Cyclo [18]carbon (C 18 ), a closed-loop polyyne of 18 sp-hybridized carbon atoms joined together, is one of the hottest molecule recently. Due to its unique molecular geometry and electronic structure, C 18 has quickly attracted extensive attentions from chemists after being generated and observed in condensed phase in 2019 1 and soon received wide investigations [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] . Our group has also made a series of theoretical studies on it, including aromaticity, optical properties, intermolecular interaction, vibrational spectra, and so on [19][20][21][22][23] .…”

Section: Introductionmentioning

confidence: 99%

Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All‐Carboatomic Rings, Cyclo[18]carbon and Its Analogues

Liu

Tian²,

Yuan

et al. 2021

Chemistry An Asian Journal

View full text Add to dashboard Cite

Inspired by recent experimental observation of molecular morphology and theoretical predictions of multiple properties of cyclo [18]carbon, we systematically studied photophysical and nonlinear optical properties of cyclo[2N]carbons (N = 3−15) allotropes through density functional theory. This work unveils the unusual optical properties of the sp-hybridized carbon rings with different sizes. The remarkable size dependence of optical properties of these systems and its underlying natures are profoundly explored, and the relevance between aromaticity and optical properties are highlighted. The extrapolation curves fitted for energy level of frontier molecular orbitals, maximum absorption wavelength, and (hyper)polarizability of considered carbon rings are presented, which can be used to reliably predict corresponding properties for arbitrarily large rings.The findings in this study will facilitate the exploration of potential application of the cyclocarbons in the field of optical material. File list (2) download file view on ChemRxiv Manuscript.docx (2.01 MiB) download file view on ChemRxiv Supporting Information.docx (2.22 MiB)

show abstract

Section: Introductionmentioning

confidence: 99%

Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All‐Carboatomic Rings, Cyclo[18]carbon and Its Analogues

Liu

Tian²,

Yuan

et al. 2021

Chemistry An Asian Journal

View full text Add to dashboard Cite

show abstract

“…In other words, the spin polarization of current can be selectively generated by the source–drain voltage in the device, unlike the mechanism of traditional carbon‐ring devices based on the transmission of electron and hole carriers. [ 9,58,59 ] Accordingly, the gra‐C 18 ‐p device can be referred to as a dual spin filter as its operation involves both spin‐up and spin‐down polarized currents. Meanwhile, device gra‐C 18 ‐c showed transport behaviors similar to those of device gra‐C 18 ‐p (Figure S3, Supporting Information).…”

Section: Resultsmentioning

confidence: 99%

“…The successful preparation of C 18 has garnered significant interest in the study of its potential properties. [ 9–17 ] Currently, C 18 composed of 18 carbon atoms by sp‐hybridization has been demonstrated to exhibit ohmic and quasi Schottky features, as well as current limiting ability in molecular devices. [ 18 ] Furthermore, C 18 may display excellent conductivity in molecular devices owing to its extensive π electron delocalization.…”

Section: Introductionmentioning

confidence: 99%

Giant Switching Effect and Spintronic Transport Properties in Cyclo[18]carbon‐Based Molecular Devices

Hou

Yang

et al. 2021

Physica Rapid Research Ltrs

View full text Add to dashboard Cite

The isolated cyclo[18]carbon (C18), as a newly synthesized carbon allotrope, has potential to become the core unit of high‐end electronic devices due to its excellent physical properties. However, the research on C18 in molecular devices is still in the rudimentary stage. Herein, a novel molecular spin‐filtering device, formed by covalently sandwiching a C18 ring between two zigzag‐edged graphene nanoribbons (ZGNRs), is investigated based on the nonequilibrium Green's function method and density functional theory. It is found that the spin‐polarized current can be implemented and controlled through adjusting the magnetic configuration of left (right) electrode. Remarkably, a strong bimolecular configuration switching effect can be achieved by inserting a metal carbon chain between nonmagnetic ZGNRs and C18 (on/off ratio of ≈2737). The results suggest theoretical guidance for the design of next‐generation carbon‐based molecular spintronic devices.

show abstract

“…the entire optical absorption of Li@C18 in is assigned to be electron transition within the C 18 moiety, as the brown curve representing the electron redistribution in the C 18 fragment is very close to the absorption spectrum (black curve) of the complex. In contrast, the nature of optical absorption of Li@C 18 out is different from that of the Li@C 18 in , because many excitations of the former in the range of 300-500 nm show strong electron transfer from C 18 to Li.…”

mentioning

confidence: 83%

Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom

Liu¹,

Wang²,

Tian³

et al. 2021

Preprint

View full text Add to dashboard Cite

Doping alkali metal atoms, especially lithium (Li), in nanocarbon materials has always been considered as one of the most effective methods to improve the optical properties of the system. In this theoretical work, we doped a Li atom into the recently observed all-carboatomic molecule, cyclo[18]carbon (C18), and finally obtained two stable configurations with Li inside and outside the ring. The calculation results show that the energy barrier of transition between the two Li@C18 complexes is quite low, and thus the conversion is easy to occur at ambient temperature. Importantly, the electronic structure, absorption spectrum, and optical nonlinearity of the two configurations are found to be significantly different, which indicates that the electronic structure and optical properties of the Li@C18 complex can be effectively regulated by switching the location of the doped Li atom between inside and outside the carbon ring. With the help of a variety of wave function analysis techniques, the nature of the discrepancies in the properties of the Li@C18 complex with different configurations has been revealed in depth. The relevant results of this work are expected to provide theoretical guidance for the future development of cyclocarbon-based optical molecular switches.

show abstract

Non-equilibrium steady state conductivity in cyclo[18]carbon and its boron nitride analogue

Abstract: A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules.

Cited by 40 publications

References 53 publications

Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All‐Carboatomic Rings, Cyclo[18]carbon and Its Analogues

Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All‐Carboatomic Rings, Cyclo[18]carbon and Its Analogues

Giant Switching Effect and Spintronic Transport Properties in Cyclo[18]carbon‐Based Molecular Devices

Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom

Contact Info

Product

Resources

About