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Register a new userGraphene Molecules Contributing to the Infrared Bands of Carbon Rich Planetary Nebulae
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It is well known since 2010 that fullerene C60 is widespread through the interstellar space. Also, it is well known that graphene is a source material for synthesizing fullerene. Here, we simply assume the occurrence of graphene in space. Infrared spectra of graphene molecules are calculated to compare both to astronomical observational spectra and to laboratory experimental one. Model molecules for DFT calculation are selected by one astronomical assumption, that is, single void in charge neutral graphene of C13, C24 and C54, resulting C12, C23 and C53. They have a carbon pentagon ring within a hexagon network. Different void positions are classified as different species. Single void is surrounded by 3 radical carbons, holding 6 spins. Spin state affects molecular configuration and vibrational spectrum. It was a surprise that the triplet state is stable than the singlet. Most of charge neutral and triplet spin state species show closely resembling spectra with observed one of carbon rich planetary nebulae Tc1 and Lin49. We could assign major bands at 18.9 micrometer, and sub-bands at 6.6, 7.0, 7.6, 8.1, 8.5, 9.0 and 17.4 micrometer. It is interesting that those graphene species were also assigned in the laboratory experiments on laser-induced carbon plasma, which are analogies of carbon cluster creation in space. The conclusion is that graphene molecules could potentially contribute to the infrared emission bands of carbon-rich planetary nebulae.
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We study the relation between the chemical composition and the type of dust present in a group of 20 Galactic planetary nebulae (PNe) that have high quality optical and infrared spectra. The optical spectra are used, together with the best available ionization correction factors, to calculate the abundances of Ar, C, Cl, He, N, Ne, and O relative to H. The infrared spectra are used to classify the PNe in two groups depending on whether the observed dust features are representative of oxygen-rich or carbon-rich environments. The sample contains one object from the halo, eight from the bulge, and eleven from the local disc. We compare their chemical abundances with nucleosynthesis model predictions and with the ones obtained in seven Galactic H II regions of the solar neighbourhood. We find evidence of O enrichment (by $sim$ 0.3 dex) in all but one of the PNe with carbon-rich dust (CRD). Our analysis shows that Ar, and especially Cl, are the best metallicity indicators of the progenitors of PNe. There is a tight correlation between the abundances of Ar and Cl in all the objects, in agreement with a lockstep evolution of both elements. The range of metallicities implied by the Cl abundances covers one order of magnitude and we find significant differences in the initial masses and metallicities of the PNe with CRD and oxygen-rich dust (ORD). The PNe with CRD tend to have intermediate masses and low metallicities, whereas most of the PNe with ORD show higher enrichments in N and He, suggesting that they had high-mass progenitors.
Void-defect is a possible origin of ferromagnetic feature on pure carbon materials. In our previous paper, void-defect on graphene-nanoribbon show highly polarized spin configuration. In this paper, we studied cases for graphene molecules by quantum theory, by astronomical observation and by laboratory experiment. Model molecules for the density functional theory are graphene molecules of C23 and C53 induced by a void-defect. They have carbon pentagon ring within a hexagon network. Single void has three radical carbons, holding six spins. Those spins make several spin-states, which affects to molecular structure and molecular vibration, finally to infrared spectrum. The stable spin state was triplet, not singlet. This suggests magnetic pure carbon molecule. It was a surprise that those molecules show close infrared spectrum with astronomically observed one, especially observed on carbon rich planetary nebulae. We could assign major band at 18.9 micrometer, and sub-bands at 6.6, 7.0, 7.6, 8.1, 8.5, 9.0 and 17.4 micrometer. Also, calculated spectrum roughly coincides with that of laboratory experiment by the laser-induced carbon plasma, which is an analogy of cosmic carbon creation in interstellar space.
It had been understood that astronomically observed infrared spectrum of carbon rich planetary nebula as like Tc 1 and Lin 49 comes from fullerene (C60). Also, it is well known that graphene is a raw material for synthesizing fullerene. This study seeks some capability of graphene based on the quantum-chemical DFT calculation. It was demonstrated that graphene plays major role rather than fullerene. We applied two astrophysical conditions, which are void creation by high speed proton and photo-ionization by the central star. Model molecule was ionized void-graphene (C23) having one carbon pentagon combined with hexagons. By molecular vibrational analysis, we could reproduce six major bands from 6 to 9 micrometer, large peak at 12.8, and largest peak at 19.0. Also, many minor bands could be reproduced from 6 to 38 micrometer. Also, deeply void induced molecules (C22) and (C21) could support observed bands.
Astronomical dust molecule of carbon-rich nebula-Lin49 and nebula-Tc1 could be identified to be polycyclic-pure-carbon C23 by the quantum-chemical calculation. Two driving forces were assumed. One is high speed proton attack on coronene-C24H12, which created void-induced C23H12. Another is high energy photon irradiation, which brought deep photo-ionization and finally caused dehydrogenation to be C23. Infrared spectrum calculation show that a set of ionized C23 (neutral, mono, and di-cation) could reproduce observed many peaks of 28 bands at wavelength from 6 to 38 micrometer. Previously predicted neutral fullerene-C60 could partially reproduce observed spectrum by 5 bands. Also, we tried calculation on ionized-C60, which show fairly good coincidence with observed 10 bands
Present paper is a review of results, obtained in the framework of semiclassical approach in nanophysics. Semiclassical description, based on Electrostatics and Thomas-Fermi model was applied to calculate dimensions of the electronic shell of a fullerene molecule and a carbon nanotube. This simplified approach yields surprisingly accurate results in some cases. Semiclassical approach provides rather good description of the dimensions of the electronic shell of a fullerene molecule. Two types of dipole oscillations in a fullerene molecule were considered and their frequencies were calculated. Similar calculations were performed for a carbon nanotube also. These results look rather reasonable. Three types of dipole oscillations in carbon nanotube were considered and their frequencies were calculated. Frequencies of the longitudinal collective oscillations of delocalized electrons in carbon peapod were calculated as well. Metallic cluster was modeled as a spherical ball. It was shown that metallic cluster is stable; its bulk modulus and the frequency of the dipole oscillation of the electronic shell relative to the ions were calculated.
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