Silicon-Coated Fullerenes, (SiC)n, n = 20 to 60. Preliminary Evaluation of a New Class of Heterofullerenes

Harada, M.; Osawa, Satoshi; Ōsawa, Eiji; Jemmis, Eluvathingal D.

doi:10.1246/cl.1994.1037

Cited by 20 publications

(6 citation statements)

References 17 publications

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“…As it turns out, silicon is a promising candidate for this purpose: 15 difference in the radii of 2 (3.556 A observed) 16 and a hypothetical Siŵ ith icosahedral symmetry (3,5.546 A calculated) 4 * is close to the average Si-C bond distance of 1.89 A, 17 Table 1 Salient geometrical features of PM3-calculated eicosahedral fullerenes, C 60 (2), Si 60 (3) and beam-structured (SiC) 60 (l)* In order to obtain 1, a double fullerene (^©Si^ was conjectured by stuffing 2 into 3, while keeping the overall icosahedral symmetry by radially aligning every Si/C pair. This superstructure was first subjected to geometry-optimization using a semiempirical SCF-MO procedure PM3.…”

Section: • "mentioning

confidence: 99%

(SiC)₆₀' an Indealized Inverse Superatom?

Osawa¹,

Harada²,

Ōsawa³

et al. 1995

Fullerene Science and Technology

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Geometry-optimization of a hypothetical double fullerene C^S i g g with semi-empirical PM3 and ab initio DZ ECP SCF-MO methods produces sixty new Si-C bonds between the outer silicon and inner carbon shells. The formal polymorph of silicon carbide thus obtained is designated as ^-(SiC)^ (1). Analysis of the energy-minimum structure reveals reasonable bond lengths and stable electronic configuration. One of the interesting aspects of 1 is that it can be regarded as an inverse superatom having electron-deficient curved surface.*On leave of absence from Nitto Denko Co.226 OSAWA ET AL If fullerenes 1 are regarded as the polymorph of diamond, what are the fullerene-like polymorphs of silicon carbide, 2 a close analogue of diamond? We propose here a novel form of the fullerene-shaped silicon carbide 1, wherein the surface of C^ (2) is epitaxially covered with a layer of saturated silicon atoms. In this idealized model of 1,

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Section: • "mentioning

confidence: 99%

(SiC)₆₀' an Indealized Inverse Superatom?

Osawa¹,

Harada²,

Ōsawa³

et al. 1995

Fullerene Science and Technology

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“…One of the well-known carbon-silicon nanostructures is C 60 @Si 60 , which was suggested by Harada and co-workers for stabilizing the Si 60 cage with a C 60 core. This complex has attracted extensive interest theoretically [11][12][13][14][15][16] and experimentally [17][18][19][20][21][22][23][24]. Unfortunately, the observation of C 60 @Si 60 has remained elusive [17][18][19][20][21][22][23][24].…”

Section: Introductionmentioning

confidence: 99%

Interaction of C₅₉Si with Si based clusters: a study of Janus nanostructures

Zhou

et al. 2010

J. Phys.: Condens. Matter

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Using density functional theory with the generalized gradient approximation (GGA), we show that carbon-silicon Janus anisotropic nanostructures can be synthesized by using C(59)Si heterofullerene as a seed where the doped Si atom preferentially attaches to some well-known silicon and silicon based clusters such as Si(10), WSi(12), TiSi(16), and BaSi(20). The interaction energy of these clusters with C(59)Si varies from 0.9 to 1.9 eV. The anisotropy of the resulting carbon-silicon Janus structures produces large dipole moments (4-9 D), anisotropic distributions of electronic orbitals, and the anisotropic reactivity.

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“…It can also be viewed as being made of a central Si 10 zigzag ring sandwiched between two Si 5 pentagonal rings. Owing to its fascinating structure, this obscure molecule has been the subject of many theoretical investigations [10][11][12][13][14][15][16][17][18][19]. The ''inside chemistry'' of Si 20 H 20 exploits its unique cage structure, and the possible encapsulation of various guest atoms and ions has been investigated by several groups [13][14][15].…”

Section: Introductionmentioning

confidence: 99%