Electronic structure and chemical stabilization of C28 fullerene

Makurin, Yu. N.; Sofronov, A. A.; Гусев, А. И.; Ivanovsky, A. L.

doi:10.1016/s0301-0104(01)00342-1

Cited by 69 publications

(48 citation statements)

References 37 publications

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“…A closed shell structure is also done by the transfer of four electrons from a tetravalent embryo inside the cage. Since the size of C 28 is low, this can be realized by incorporating one "tetravalent" atom inside the cage (X=Ti, Zr, Hf, U, Sc) (Guo et al, 1992) (Pederson and Laouini, 1993) (Makurin et al, 2001) (figure 7).…”

Section: Empty Cages (Fullerenes)mentioning

confidence: 99%

SiC Cage Like Based Materials

Mélinon¹

2011

Silicon Carbide - Materials, Processing and Applications in Electronic Devices

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Section: Empty Cages (Fullerenes)mentioning

confidence: 99%

SiC Cage Like Based Materials

Mélinon¹

2011

Silicon Carbide - Materials, Processing and Applications in Electronic Devices

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“…In addition, C 28 is the fullerene with smallest size, permitting encapsulation of metal atoms (ions). The introduction of tetravalent titanium (and also Zr, Hf, U) into the internal cavity of C 28 converts the Ti@C 28 system into an open-shell (stable) state [68][69][70][71][72].…”

Section: Endohedral Ti-c Nanostructures: Titanofullerenes and Nanopeamentioning

confidence: 99%

Titanium nanocarbides: Synthesis and modeling

Ivanovskiĭ

2007

Theor Exp Chem

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The present state of research on the production and modeling of nanostructures based on titanium carbide -a typical representative of an extensive class of carbides of d-and f-metals -is reviewed. Methods for the synthesis of various Ti-C nanostructures (molecular clusters, nanocrystallites, nanospheres, nanofibers, nanowires) are examined, and their morphology, atomic structure, and known physicochemical characteristics are described. Theoretical models of the atomic structure and properties of new types of nanostructures in the titanium-carbon system (endo-and exohedral titanofullerenes, "hybrid" structures based on carbon nanotubes, the so-called peapods, nanocables, and a number of others) and the prospects for their application as components of nanoceramics, hydrogen accumulators, materials for spintronics, etc. are discussed.

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“…For further understanding these properties, theoretical calculations play an important role in this system [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. For example, theoretical calculations on M 2 @C n (M = Sc and La, n = 72, 76, 78, 84) suggest that the transferred electrons from the encaged atoms in dimetallofullerenes can not only modify the electronic structures of the parent cages and stabilize them, but also can modify the geometrical structures and generally destabilize them [2].…”

Section: Introductionmentioning

confidence: 99%

“…For example, theoretical calculations on M 2 @C n (M = Sc and La, n = 72, 76, 78, 84) suggest that the transferred electrons from the encaged atoms in dimetallofullerenes can not only modify the electronic structures of the parent cages and stabilize them, but also can modify the geometrical structures and generally destabilize them [2]. Makurin et al [7] reported the electronic structures and chemical stabilization of endohedral complexes M@C 28 with 2p-and 3d-elements using density functional theory (DFT). It indicates that possible mechanisms of C 28 stabilization depend on the method of functionalization and the type of a ''guest'' atom.…”

Section: Introductionmentioning

confidence: 99%

A computational study of the endohedral fullerene GeH4@C60

Sheng

Zhang

2009

Struct Chem

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The structures, stabilities, and electronic properties of the endohedral fullerene GeH 4 @C 60 have been systematically studied by using the hybrid DFT-B3PW91 functional in conjunction with 6-31G(d) basis sets. Our calculated results show that the GeH 4 molecule is more compact in the center of the C 60 cage and exists in molecular form inside the fullerene. The Zero-Point and BSSE corrected binding energy of GeH 4 @C 60 is -1.77 eV. The calculated HOMO-LUMO energy gap, the vertical ionization potentials (VIP) and vertical electron affinities (VEA) are similar to that of C 60 cage. It is indicated that GeH 4 @C 60 also seems to be very stable species. Natural population analysis on the GeH 4 @C 60 reveals that the central GeH 4 only gain -0.06 charges from the C 60 cage. Additionally, the vibrational frequencies and active infrared intensities of GeH 4 @C 60 are also discussed.

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Electronic structure and chemical stabilization of C28 fullerene

Cited by 69 publications

References 37 publications

SiC Cage Like Based Materials

SiC Cage Like Based Materials

Titanium nanocarbides: Synthesis and modeling

A computational study of the endohedral fullerene GeH4@C60

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