Polymerized<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>studied by first-principles molecular dynamics

Adams, G. B.; Page, J. B.; Sankey, Otto F.; O’Keeffe, Michael

doi:10.1103/physrevb.50.17471

Cited by 162 publications

(119 citation statements)

References 17 publications

Supporting

Mentioning

101

Contrasting

Unclassified

Order By: Relevance

“…In 1991, Adams et al [50] used a local pseudoatomic orbital minimal sp 3 basis for each atom and obtained an average deviation from experiment of ≈ 10%. Subsequent refinements [53] have improved this to 3.9%. The general method they employed was developed by Sankey et al [54] and utilizes approximations which render it computationally very efficient, giving it the significant advantage of being suitable for much larger fullerenes, including tubes and capsules [55] as well as polymerized fullerenes [53].…”

Section: Modementioning

confidence: 99%

“…Subsequent refinements [53] have improved this to 3.9%. The general method they employed was developed by Sankey et al [54] and utilizes approximations which render it computationally very efficient, giving it the significant advantage of being suitable for much larger fullerenes, including tubes and capsules [55] as well as polymerized fullerenes [53]. Because this method underlies some of our subsequent discussion, we have included its predicted frequencies in Table 4 and will now briefly highlight a few of its key points.…”

Section: Modementioning

confidence: 99%

“…2.9 briefly discusses some alternative assignments that are found in the literature. Table 4 on page 19 gives our recommended values for the 46 different vibrational frequencies in C 60 , together with two sets of first principles predictions [47,53]. Also shown in parentheses are the discrepancies between the calculated and recommended values.…”

Section: Vibrational Spectroscopy Of C 60 Moleculesmentioning

confidence: 99%

“…Since all of the equilibrium sites of C 60 are symmetrically equivalent only one atom must be displaced, and the remaining elements of the force constant matrix can be obtained by applying point symmetry operations. This method was employed in the local orbitals first-principles calculations of [51][52][53]. For example, the frequencies given in the fourth column of Table 4 were obtained by first displacing a single atom by 0.0125Å along ±x, ±y, ±z.…”

Section: Modementioning

confidence: 99%

“…Up to 10 isotopes were included, and the spectra were weighted according to their relative abundances in the mass spectrum. These spectra were calculated nonperturbatively, using the first-principles eigenmodes of [53] for panel (a), the first-principles eigenmodes of [47] for panel (b), and our present frequency assignment of column 2 in Table 4 for panel (c), by implementing (34) in the manner described in the text. The dashed line is the experimental Raman spectrum of Fig.…”

Section: Quantitative Assessment Of Isotope Effectsmentioning

confidence: 99%

See 4 more Smart Citations

Vibrational spectroscopy of C60

Menéndez¹,

Page²

Topics in Applied Physics

Self Cite

View full text Add to dashboard Cite

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 .

show abstract

Section: Modementioning

confidence: 99%

Section: Modementioning

confidence: 99%

Section: Vibrational Spectroscopy Of C 60 Moleculesmentioning

confidence: 99%

Section: Modementioning

confidence: 99%

Section: Quantitative Assessment Of Isotope Effectsmentioning

confidence: 99%

See 3 more Smart Citations

Vibrational spectroscopy of C60

Menéndez¹,

Page²

Topics in Applied Physics

Self Cite

View full text Add to dashboard Cite

show abstract

Theoretical Studies of Raman Spectra for Planar Polymerized C60

Adams¹,

Page²

2001

phys. stat. sol. (b)

View full text Add to dashboard Cite

We have used an approximate first-principles method together with a bond-polarizability model to calculate theoretical Raman spectra for the orthorhombic (O), tetragonal (T), and rhombohedral (R) phases of pressure-polymerized C 60 solid. We have also calculated Raman spectra for a sequence of C 60 polymer structures which include all possible two-connected C 60 balls, to help elucidate the yet unknown structure of the room-temperature C 60 photopolymer. To quantitatively determine the contribution of the I h C 60 vibrational modes to each polymer mode, we have expanded the polymer eigenvectors in the eigenvectors of I h C 60 . Our calculated O-polymer Raman spectrum is compared with the available experimental spectrum measured under off-resonance conditions. For the sequence of two-connected-ball polymers, we present our calculated spectra in the frequency region of the I h C 60 A g (2) vibrational mode, and relate these spectra to measured spectra for the room-temperature photopolymer. We find the simplest agreement with experiment for the triangular C 60 trimer.

show abstract

Applications in Inorganic Chemistry

Nakamoto

2008

Infrared and Raman Spectra of Inorganic and Coordination Compounds

View full text Add to dashboard Cite

PolymerizedC60studied by first-principles molecular dynamics

Cited by 162 publications

References 17 publications

Vibrational spectroscopy of C60

Vibrational spectroscopy of C60

Theoretical Studies of Raman Spectra for Planar Polymerized C60

Applications in Inorganic Chemistry

Contact Info

Product

Resources

About