First-principles calculations of the electronic structure of one-dimensional<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>60</mml:mn></mml:msub></mml:mrow></mml:math>polymers

Beu, Titus A.; Onoe, Jun; Hida, Akira

doi:10.1103/physrevb.72.155416

Cited by 63 publications

(34 citation statements)

References 18 publications

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“…Note that B3LYP/6-31G(d) calculated HOMO-LUMO gap of Li@C 60 and C 60 are 0.88 eV and 2.76 eV, respectively. The HOMO-LUMO gap of C 60 seems to be overestimated as compared to experimental band gap (1.85±0.04 eV) reported by Kremer et al [37], which is better reproduced by some GGA functional PBE, HCTH [38] rather than hybrid B3LYP…”

Section: Electronic and Nlo Propertiescontrasting

confidence: 49%

Structure and properties of Li@C 60 –PF 6 endofullerene complex

Srivastava

Kumar

Misra

2016

Physica E: Low-dimensional Systems and Nanostructures

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Section: Electronic and Nlo Propertiescontrasting

confidence: 49%

Structure and properties of Li@C 60 –PF 6 endofullerene complex

Srivastava

Kumar

Misra

2016

Physica E: Low-dimensional Systems and Nanostructures

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“…13,14 However, the recent synthesis of a broad variety of fullerene cages has opened perspectives to the creation of other kinds of solid structures with different fullerenes as building blocks. We have chosen the smallest fullerene C 20 as a building block for solid structures.…”

Section: Introductionmentioning

confidence: 99%

Nanoporous carbon structures based on C20

2011

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In this paper, we present computational results for C 20 based solids. We propose structures that are shown to be energetically more favorable and stable than previously suggested structures. The so-called quasigraphite phase and base-centered-monoclinic type structures are found to be the energetically most favorable. The moleculardynamics stability of suggested structures was studied via constant-temperature and constant-pressure techniques and by examining phonon dispersion curves. All the predicted structures demonstrate high stability with respect to temperature and external load. By changing the geometry, the electronic properties can be varied from metallic to insulating.

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“…We have successfully employed the non-orthogonal TB parametrization of Papaconstantopoulos et al over more than a decade in structural and vibrational studies concerning polymers of a variety of fullerenes (C 36 , C 60 , and C 70 ) [14,15], as well as in investigations of the fragmentation of various fullerenes (C 36 , C 60 , C 70 , and C 90 ) [16,17].…”

Section: Simulation Detailsmentioning

confidence: 99%

“…The electronic structure is calculated in the framework of a non-orthogonal tight-binding formalism [14,15,16,17] and the normal mode analysis of the molecular vibrations is carried out based on the eigenvalue problem of the dynamical matrix.…”

Section: Introductionmentioning

confidence: 99%