Quantum-chemically supported vibrational analysis of giant molecules: the C60 and C70 clusters

Slanina, Zdenêk; Rudziński, Jerzy M.; Togasi, M.; Ōsawa, Eiji

doi:10.1016/0166-1280(89)87014-9

Cited by 116 publications

(30 citation statements)

References 52 publications

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“…The first entry to Table 1 is C60 and the results are in full agreement with previously published results [24,25] and theory (e.g., the degeneracy of the HOMOs and LUMOs). Let us first discuss the results for the azafullerenes given in Fig.…”

Section: Resultssupporting

confidence: 79%

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Heterofullerenes: Structure and property predictions, possible uses and synthesis proposals

Karfunkel

Dressler²,

Hirsch

1992

J Computer-Aided Mol Des

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Substituting carbon atoms of fullerenes by heteroatoms and vacancies will lead to new and yet unknown spherical-shaped molecules termed hereafter as heterofullerenes. The enormous structural diversity of these molecules is investigated and their structural, electronic and thermochemical properties are predicted using semiempirical computations. Computational results for complexes with ions lead to the hypothesis that these molecules behave like microscopic Faraday cages in which the electrons concentrate on the outer side of the sphere. It is predicted that some of these heterofullerenes are structurally and electronically similar to phthalocyanines and related molecules but offer many additional advantages. Potential uses such as adding heterofullerenes to fullerene materials, as superior starting materials for the fabrication of diamonds, as catalysts in hydrogenation reactions, as components of materials dominated until now by phthalocyanines, etc., are discussed. Simple synthetic routes to these compounds that are based on minor alternations of existing methods for fullerene production are proposed. On the basis of the thermochemical calculations, we believe that the most promising possibility consists of using metal cyanide/graphite composite target rods instead of pure graphite rods as in a conventional fullerene synthesis.

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Section: Resultssupporting

confidence: 79%

“…Semiempirical and ab initio calculations for fullerenes, usually for C60 and C70 under symmetry restrictions, have been published [21][22][23][24][25][26]. We encountered difficulties in optimizing the geometry of the presented molecules using internal coordinates.…”

Section: Computational Sectionmentioning

confidence: 99%

Heterofullerenes: Structure and property predictions, possible uses and synthesis proposals

Karfunkel

Dressler²,

Hirsch

1992

J Computer-Aided Mol Des

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“…На спектрах образцов, изго-товленных на основе изотопа 13 С со степенью очист-ки 99%, линии поглощения смещены в красную об-ласть. Приведенные выше значения частот поглоще-ния примерно соответствуют результатам расчетов [48][49][50][51][52], выполненных в предположении, что струк-тура C 60 представляет собой усеченный икосаэдр.…”

Section: 4unclassified

“…Следует отметить, что для пре-вращения поликристаллического графита в алмаз необходимо подвергнуть его давлению (3 -5) •10 6 атм [48]. Наряду с шириной запрещенной зоны, важными характеристиками полупроводниковых материалов являются характер и время релаксации носителей.…”

Section: э лunclassified

Fullerenes

Eletskii¹,

Smirnov²

1993

Usp. Fiz. Nauk

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“…MNDO, AM1, or QCFF/PI [39,[43][44][45]). Within these early calculations, the best agreement for the 29 highlighted frequencies in Table 4 holds for the QCFF/PI calculations of Negri et al [45], with an average deviation from experiment of 5.7%.…”

Section: Modementioning

confidence: 99%

Vibrational spectroscopy of C60

Menéndez¹,

Page²

Topics in Applied Physics

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The fullerene era was started in 1985 with the discovery of the stable C 60 cluster and its interpretation as a cage structure with the familiar shape of a soccer ball [1]. An explosive growth in fullerene research was triggered in 1990 by the development of a method to produce fullerenes in bulk quantities [2]. Subsequently, the structural, electronic, and vibrational properties of many fullerenes have been studied in detail. The importance and potential of this new class of materials is exemplified by the discovery of intermediatetemperature superconductivity in doped C 60 [3]. Carbon nanotubes, a novel form of carbon which combines the properties of graphite and fullerenes, were discovered in 1991 [4]. Because of their intriguing properties and potential for applications, nanotubes are currently the subject of very intense research. Polymerization of C 60 molecules, particularly by photoexcitation [5] but by several other techniques as well, also results in a variety of interesting new structures, which contain both 4-coordinated and 3-coordinated carbon atoms [6]. The burgeoning field of fullerene research has been reviewed by several authors [7][8][9][10][11][12], most notably by Dresselhaus et al. [11] in an extensive monograph that appeared in 1996.In spite of the rapidly increasing interest in new forms of fullerenes, icosahedral C 60 , the "most beautiful molecule" [13], remains the focus of vigorous research as the prototype fullerene system. The present chapter concerns the vibrational structure of C 60 and the efforts to unravel its details using spectroscopic techniques. This remains a work in progress, but we hope to show that a look at the existing body of experimental and theoretical research from the broader perspective of an extended article provides a deeper understanding of the vibrational properties of C 60 .

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Quantum-chemically supported vibrational analysis of giant molecules: the C60 and C70 clusters

Cited by 116 publications

References 52 publications

Heterofullerenes: Structure and property predictions, possible uses and synthesis proposals

Heterofullerenes: Structure and property predictions, possible uses and synthesis proposals

Fullerenes

Vibrational spectroscopy of C60

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