Landau-like states in neutral particles

We show the emergence of a new type of dispersion relation for neutral atoms with an interesting similarity with the spectrum of 2-dimensional electrons in an applied perpendicular constant magnetic field. These neutral atoms can be confined in toroidal optical traps and give quasi Landau spectra. In strong contrast to the equi-distant infinitely degenerate Landau levels for charged particles, the spectral gap for such 2-dimensional neutral particles increases in particular electric field configurations. The idea in the paper is motivated by the development in cold atom experiments and builds on the seminal paper of Aharonov and Casher.Comment: 4 pages, 2 figure

Surface polaritons in two-dimensional left-handed photonic crystals

Using an extended plane-wave-based transfer-matrix method, the photonic band structures and the corresponding transmission spectrum of a two-dimensional left-handed photonic crystal are calculated. Comparisons between the periodic structure with a single left-handed cylindric rod are made, and many interesting similarities are found. It is shown that, due to the localized surface polaritons presented by an isolated left-handed rod, there exist many exciting physical phenomena in high-dimensional left-handed photonic crystals. As direct results of coupling of the localized surface polaritons of neighboring left-handed rod, a lot of almost dispersionless bands, anti-crossing behavior, and a zero $\bar{n}$ gap are exhibited in the left-handed periodic structure. Moreover, in a certain frequency region, except distorted by a lot of anti-crossing behavior, there exists a continual dispersion relation, which can be explained by the long-wavelength approximation. It is also pointed out that high-dimensional left-handed photonic crystals can be used to design narrow-band filter.Comment: sign errors in equation

The relation between gravity rate of change and vertical displacement in previously glaciated areas

The rate of change of surface gravity, dg/dt, and vertical deformation rate of the solid surface, du/dt, are two observables of glacial isostatic adjustment (GIA). They contribute with different information on the same phenomenon. Their relation contains information of the underlying physics and a trustworthy relation allows to combine these observations to strengthen the overall observational accuracy of the phenomenon. In this paper we investigate the predicted relation between dg/dt and du/dt in previously glaciated areas. We use the normal mode approach for one dimensional earth models and solutions of the sea level equation with time-dependent coastline geometry. Numerical predictions of dg/dt and du/dt are computed for Laurentia, Fennoscandia and the British Isles respectively, using six different earth models. Within each region a linear trend is then fitted using the relation dg/dt = C du/dt + dg_0/dt. The estimated C and dg_0/dt differ more between the regions than between different earth models within each region. For Fennoscandia C ≈ −0.163 μGal/mm and for Laurentia C ≈ −0.152 μGal/mm. Maximum residuals between the linear trend and spatially varying model predictions of dg/dt are 0.04 μGal/yr in Fennoscandia and 0.17 μGal/yr in Laurentia. For the British Isles the results are harder to interpret, mainly since this region is located on the zero uplift isoline of Fennoscandia. In addition, we show temporal variation of the relation since the last glacial maximum till present-day. The temporal and spatial variation of the relation between dg/dt and du/dt can be explained by (i) the elastic respectively viscous proportion of the total signal and (ii) the spectral composition of the regional signal. Additional local effects, such as the Newtonian attraction and elastic deformation from local sea level changes, are examined in a case study for six stations in the Nordic absolute gravity network. The influence of these local effects on the relation between View the dg/dt and du/dt is negligible except for extreme locations close to the sea

Cyclo[18]carbon : Insight into Electronic Structure, Aromaticity and Surface Coupling

Cyclo[18]carbon (C18) is studied computationally at density functional theory (DFT) and ab initio levels to obtain insights into its electronic structure, aromaticity, and adsorption properties on the NaCl surface. DFT functionals with a small amount of Hartree-Fock exchange as well as XMC-QDPT2 calculations fail to determine the experimentally observed polyyne molecular structure revealing a cumulene-type geometry. Exchange-correlation functionals with a large amount of Hartree-Fock ex-change as well as ab initio CASSCF calculations yield the polyyne structure is a ground state while the cumulene structure corresponds to the transition state between the two inverted polyyne structures through the Kekule distortion. The polyyne and the cumulene structures are found to be doubly Hückel aromatic. The calculated adsorption energy of cyclo[18]carbon on the NaCl surface is small (37 meV/C) and almost the same for both structures implying that the surface does not stabilize a particular geometry.Peer reviewe

Aromaticity of Even-Number Cyclo[n]carbons (n=6-100)

The recently synthesized cyclo[18]carbon molecule has been characterized in a number of studies by calculating electronic, spectroscopic, and mechanical properties. However, cyclo[18] carbon is only one member of the class of cyclo[n]carbons-standalone carbon allotrope representatives. Many of the larger members of this class of molecules have not been thoroughly investigated. In this work, we calculate the magnetically induced current density of cyclo[n]carbons in order to elucidate how electron delocalization and aromatic properties change with the size of the molecular ring (n), where n is an even number between 6 and 100. We find that the Hiickel rules for aromaticity (4k + 2) and antiaromaticity (4k) become degenerate for large C-n rings (n > 50), which can be understood as a transition from a delocalized electronic structure to a nonaromatic structure with localized current density fluxes in the triple bonds. Actually, the calculations suggest that cyclo[n]carbons with n > 50 are nonaromatic cyclic polyalkynes. The influence of the amount of nonlocal exchange and the asymptotic behavior of the exchange-correlation potential of the employed density functionals on the strength of the magnetically induced ring current and the aromatic character of the large cyclo[n]carbons is also discussed.Peer reviewe

Single-layer polymeric tetraoxa[8]circulene modified by s-block metals : toward stable spin qubits and novel superconductors

Tunable electronic properties of low-dimensional materials have been the object of extensive research, as such properties are highly desirable in order to provide flexibility in the design and optimization of functional devices. In this study, we account for the fact that such properties can be tuned by embedding diverse metal atoms and theoretically study a series of new organometallic porous sheets based on two-dimensional tetraoxa[8]circulene (TOC) polymers doped with alkali or alkaline-earth metals. The results reveal that the metal-decorated sheets change their electronic structure from semiconducting to metallic behaviour due to n-doping. Complete active space self-consistent field (CASSCF) calculations reveal a unique open-shell singlet ground state in the TOC-Ca complex, which is formed by two closed-shell species. Moreover, Ca becomes a doublet state, which is promising for magnetic quantum bit applications due to the long spin coherence time. Ca-doped TOC also demonstrates a high density of states in the vicinity of the Fermi level and induced superconductivity. Using the ab initio Eliashberg formalism, we find that the TOC-Ca polymers are phonon-mediated superconductors with a critical temperature T-C = 14.5 K, which is within the range of typical carbon based superconducting materials. Therefore, combining the proved superconductivity and the long spin lifetime in doublet Ca, such materials could be an ideal platform for the realization of quantum bits.Peer reviewe

A hybrid molecular sensitizer for triplet fusion upconversion

Triplet fusion upconversion is useful for a broad spectrum of applications ranging from solar cells, photoredox catalysis, to biophotonics applications, especially in the near-infrared (NIR,>700 nm) range. This upconverting system typically demands efficient conversion of spin-singlet harvested energy through intersystem crossing to spin-triplet states, accessible only in rare metallic-coordinating macrocycle compounds or heavy-metal-containing semiconductor quantum dots for triplet sensitization. Herein, we describe an organic–inorganic system for NIR-to-visible triplet fusion upconversion, interfacing commonly-seen, non-metallic, infrared dyes (IR806, IR780, indyocynine green, and CarCl) and lanthanide nanocrystal (sodium ytterbium fluoride) as a hybrid molecular sensitizer, which extracts molecular spin-singlet energy to nanocrystal-enriched ytterbium dopants at ~48% efficiency (IR806, photoexciation at 808 nm). Moreover, ytterbium sub-lattice energy migration increases the interaction possibility between the nanocrystal and the freely-diffusing rubrenes in solution, resulting in 24-fold (IR806) to 1740-fold (indocyanine green) upconversion (600 nm) increase, depending on the IR dye type, as compared to the one without ytterbium nanotransducers. Ab initio quantum chemistry calculations identify enhanced spin-orbital coupling in the ytterbium-IR806 complex and high energy transfer rate in the ytterbium-rubrene interaction (1010 s 1). Employing inorganic lanthanide nanocrystals as nanotransducers unleashes the potential use of non-metallic infrared organic dyes for triplet fusion upconversion

When are Antiaromatic Molecules Paramagnetic?

Magnetizabilities and magnetically induced current densities have been calculated and analyzed for a series of antiaromatic cyclo[4k]carbons (k = 2-11), iso[n]phlorins (n = 4-8), expanded porphyrinoids, and meso-meso, beta-beta,beta-beta triple-linked porphyrin and isophlorin arrays. The cyclo[4k]carbons with k = 2-6 are predicted to be closed-shell paramagnetic molecules due to the very strong paratropic ring current combined with its large radius. Larger cyclo[4k]carbons with k = 6-11 are diamagnetic because they sustain a paratropic ring current whose strength is weaker than -20 nA T-1, which seems to be the lower threshold value for closed-shell paramagnetism. This holds not only for cyclo[4k]carbons but also for other organic molecules like expanded porphyrinoids and oligomers of porphyrinoids. The present study shows that meso-meso, beta-beta, beta-beta triple-linked linear porphyrin and isophlorin arrays have a domainlike distribution of alternating diatropic and paratropic ring currents. The strength of their local paratropic ring currents is weaker than -20 nA T-1 in each domain. Therefore, linear porphyrin and isophlorin arrays become more diamagnetic with increasing length of the ribbon. For the same reason, square-shaped meso-meso, beta-beta, beta-beta triple-linked free-base porphyrin and isophlorin tetramers as well as the Zn(II) complex of the porphyrin tetramer are diamagnetic. We show that closed-shell molecules with large positive magnetizabilities can be designed by following the principle that a strong paratropic current ring combined with a large ring-current radius leads to closed-shell paramagnetism.Peer reviewe