Normal vibrational modes of buckminsterfullerene

Stanton, Richard; Newton, Marshall D.

doi:10.1021/j100319a012

Cited by 312 publications

(77 citation statements)

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“…(2) intensity decreases while the H g (7) intensity increases, implying that the C 60 molecules are distorted to a lower symmetry structure. [13,17] The H g modes become broad…”

mentioning

confidence: 99%

“…This is important evidence for the preservation of fullerenes or fullerenelike fragments, consisting of hexagonal and pentagonal carbon rings, in the high pressure phase and in the quenched sample released from 44 GPa. Since the H g modes are related to bending vibrations of C-C bonds in C 60 molecules, [17] the broadening of the H g bands suggests an amorphization of the C 60 molecules under pressure, while the frequency shift of the H g modes in the released sample compared with those of the pristine sample is likely due to the covalent bonds formed in the collapsed fragments. Furthermore, in the spectra of the released solvated sample we observe an additional Raman peak at  1800 cm -1 , which probably suggests that the released solvated sample has a structure richer in sp 3 carbon.…”

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confidence: 99%

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Pressure-induced transformation and superhard phase in fullerenes: The effect of solvent intercalation

Yao

Cui

Xiao

et al. 2013

Applied Physics Letters

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Pressure-induced transformation and superhard phase in fullerenes: the effect of solvent intercalation.Applied Physics Letters, 103 (7) Abstract:We studied the behavior of solvated and desolvated C 60 crystals under pressure by in situ Raman spectroscopy. The pressure-induced bonding change and structural transformation of C 60 s are similar in the two samples, both undergoing deformation and amorphization.Nevertheless, the high pressure phases of solvated C 60 can indent diamond anvils while that of desolvated C 60 s cannot. Further experiments suggest that the solvents in the solvated C 60 act as both spacers and bridges by forming covalent bonds with neighbors in 3D network at high pressure, and thus, a fraction of fullerenes may preserve the periodic arrangement in spite of their amorphization.

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“…(2) intensity decreases while the H g (7) intensity increases, implying that the C 60 molecules are distorted to a lower symmetry structure. [13,17] The H g modes become broad…”

mentioning

confidence: 99%

mentioning

confidence: 99%

Pressure-induced transformation and superhard phase in fullerenes: The effect of solvent intercalation

Yao

Cui

Xiao

et al. 2013

Applied Physics Letters

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“…The charge density was fitted to Gaussian s-like functions with five independent exponents per atom. In addition, bond centred s-and p-Gaussian orbitals were placed at the centres 3− 60 293 Stanton and Newton (1988). b Newton and Stanton (1986).…”

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confidence: 99%

Ab initiocalculations of the structure and dynamics of C₆₀and C³⁻₆₀

Jones

Latham

Heggie

et al. 1992

Philosophical Magazine Letters

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A local density functional cluster method is used to calculate the structure and vibrational modes of C 60 . We find C-C lengths in good agreement with observed values. The effect of doping the molecule with three extra electrons is investigated and shown to result in a surprising shortening of the longer bonds. The second derivatives of the energy are evaluated and enabled, for the first time, all the normal modes of the molecule to be found. We find these to be in fair agreement with the available experimental results.The discovery (Hebard et al., 1991) of superconductivity in alkali-metal doped C 60 has created intense interest in the structure of the molecule and its vibratory modes. We calculate these using an ab initio local density functional pseudopotential method (Jones and Sayyash, 1986;Jones, 1988) with a Gaussian basis set of s-and p-orbitals. The pseudopotential is taken from (Bachelet et al., 1982) and obviates the need to describe the C 1s-orbital. The exchange and correlation potentials of Ceperley and Alder (1980) are utilised. The Hartree and exchange-correlation energies are evaluated by performing an intermediate fit to the charge density also using Gaussian functions.We used a basis of two independent s-and p-Gaussian orbitals per atom. Thus all atoms are treated symmetrically. Relaxing this cluster gave bond lengths of 1.40 and 1.48 Å, in reasonably good agreement with values of 1.40, 1.45 and1.388, 1.45 Å deduced by nuclear magnetic resonance (Yannoni et al., 1991) and X-ray work (Hawkins et al., 1991) respectively. The energy gap found was 2.01 eV and compares well with 1.9 eV found by Saito and Oshiyama (1991). This represents the difference in oneelectron energy levels between the highest occupied level (h) and the lowest unoccupied level (t).We then added three electrons to the cluster: occupying each of the three degenerate states of the t-level above. This would correspond to the doping configuration M 3 C 60 where M is an alkali metal atom. Now, occupying these orbitals results in extra forces on the C atoms. We have evaluated these forces and re-relaxed the cluster. The short †Received in final form 9 March 1992.

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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%

“…The strengths are normalized to that for T 1u (1), and for comparison, the last column gives the strength ratios measured by Chase et al [84]. Columns two and three give results from empirical tight binding models [113,114], the fourth column gives ratios from quantum chemistry semi-empirical MNDO calculations [43], and the results in columns five through seven are from three implementations of first-principles LDA techniques. These are the pseudoatomic orbital scheme [54], which we have previously used to compute the geometries and normal modes of a variety of fullerenes [53] (column five), the Car-Parrinello method [48] as used by Bertsch et al [113] (column six), and Density Functional Perturbation Theory calculations of Giannozzi and Baroni [47] (column seven).…”

Section: Infrared Absorption Intensities Of C 60mentioning

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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Normal vibrational modes of buckminsterfullerene

Cited by 312 publications

References 1 publication

Pressure-induced transformation and superhard phase in fullerenes: The effect of solvent intercalation

Pressure-induced transformation and superhard phase in fullerenes: The effect of solvent intercalation

Ab initiocalculations of the structure and dynamics of C₆₀and C³⁻₆₀

Vibrational spectroscopy of C60

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Normal vibrational modes of buckminsterfullerene

Cited by 312 publications

References 1 publication

Pressure-induced transformation and superhard phase in fullerenes: The effect of solvent intercalation

Pressure-induced transformation and superhard phase in fullerenes: The effect of solvent intercalation

Ab initiocalculations of the structure and dynamics of C60and C3−60

Vibrational spectroscopy of C60

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Ab initiocalculations of the structure and dynamics of C₆₀and C³⁻₆₀