EnhancingTcin field-doped fullerenes by applying uniaxial stress
نویسندگان
چکیده
منابع مشابه
Electronic properties of doped fullerenes
The most abundant fullerene molecule, C60, has just the right combination of size, chemical stability, and activity to serve as the building block for a large variety of solids with fascinating properties. After a short overview of the related carbon compounds, first the structures of the C60 molecule and the pure crystalline C60 are summarized. Experimental and theoretical works on the vibrati...
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We develop the nonadiabatic polaron theory of superconductivity of M x C 60 taking into account the polaron band narrowing and realistic electron-phonon and Coulomb interactions. We argue that the crossover from the BCS weak-coupling superconduc-tivity to the strong-coupling polaronic and bipolaronic superconductivity occurs at the BCS coupling constant λ ∼ 1 independent of the adiabatic ratio,...
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Extensive Molecular Dynamics simulations have been performed to investigate the structural and thermal properties of Si-doped fullerenes containing one and two silicon atoms. Both, a many-body potential and ab initio Density Functional Theory ~DFT! have been used to investigate the structural features of the heterofullerenes. The competition between the exohedral and the substitutional types of...
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Recently, the capture and storage of CO2 have attracted research interest as a strategy to reduce the global emissions of greenhouse gases. It is crucial to find suitable materials to achieve an efficient CO2 capture. Here we report our study of CO2 adsorption on boron-doped C60 fullerene in the neutral state and in the 1e (-)-charged state. We use first principle density functional calculation...
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First-principles density functional and quantum Monte Carlo calculations of light-element doped fullerenes reveal significantly enhanced molecular H2 binding for substitutional B and Be. A nonclassical three-center binding mechanism between the dopant and H2 is identified, which is maximized when the empty p(z) orbital of the dopant is highly localized. The calculated binding energies of 0.2-0....
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2002
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.66.081401