相关论文: Magnetism of Fullerene C60 Compared with Graphene …
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.…
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.…
Recent experiments indicate room-temperature ferromagnetism in graphite like materials. This paper offers an multiple spin state analysis to find out the origine of ferromagnetism in case of nano meter size graphene molecule.First principle…
This molecular orbital analysis predicts that pure carbon graphene molecules would play an important role on astronomically observed Diffuse Interstellar Bands (DIB), rather than fullerene. Laboratory experiments precisely coincided with…
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…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
Several experiments have recently found room-temperature ferromagnetism in graphite-like carbon based materials. This paper offers a model explaining such ferromagnetism by using an asymmetric nano-graphene. Our first typical model is…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
Magnetic graphene-ribbon is a candidate for realizing future ultra high density 100 tera bit/inch2 class data storage media. In order to increase the saturation magnetization, first principles DFT analysis was done for Fe, Co, Ni-modified…
Correctness of the model representing the fullerene shell C60 as a conducting sphere has been analyzed. The static and dynamical polarizabilities of the molecule C60 have been calculated on the basis of experimental data on the…
The C60 molecule has been recently detected in a wide range of astrophysical environments through its four active intramolecular vibrational modes (T1u) near 18.9, 17.4, 8.5, and 7.0 microns. The strengths of the mid-infrared emission bands…
Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under…
In order to study a magnetic principle of carbon based materials, multiple spin state of zigzag edge modified graphene molecules are analyzed by the first principle density functional theory to select suitable modification element. Radical…
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the…
The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…
We consider the orbital magnetic properties of non-interacting charge carriers in graphene-based nanostructures in the low-energy regime. The magnetic response of such systems results both, frombulk contributions and from confinement…
The presence of neutral C60 fullerenes in circumstellar environments has been firmly established by astronomical observations as well as laboratory experiments and quantum-chemistry calculations. However, the large variations observed in…
The recent detection of fullerene (C$_{60}$) in space and the positive assignment of five diffuse interstellar bands to C$_{60}^+$ reinforce the notion that fullerene-related compounds can be efficiently formed in circumstellar envelopes…
The largest known molecule in space, C60 , has been detected in its neutral and cationic form through its vibrational, UV-driven fluorescence emission spectrum and its electronic absorption spectrum, respectively. The detection of several…
We study theoretically many-body properties of magic-angle twisted bilayer graphene for different doping levels. Our investigation is focused on the emergence, stability, and manifestations of nematicity of the ordered low-temperature…