First-principles quantum molecular-dynamics study of the vibrations of icosahedral<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>

Adams, G. B.; Page, J. B.; Sankey, Otto F.; Sinha, K.; Menéndez, José; Huffman, Donald R.

doi:10.1103/physrevb.44.4052

Cited by 129 publications

(46 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…18. The method was applied successfully to fullerene molecules, 19 polymerized fullerenes, 16,18,20,21 and carbon solids. 22 Our calculated vibrational frequencies are known to be reliable, especially in our frequency region of interest; 200-600 cm Ϫ1 ͑Ref.…”

Section: B Theorymentioning

confidence: 99%

Far-infrared vibrational properties of tetragonalC60polymer

et al. 2002

Self Cite

View full text Add to dashboard Cite

We report high-resolution far-infrared transmittance measurements and quantum-molecular-dynamics calculations of the two-dimensional tetragonal ͑T͒ high-temperature/high-pressure C 60 polymer, as a complement to our previous work on the C 60 dimer, and the one-dimensional orthorhombic ͑O͒ and two-dimensional rhombohedral (R) C 60 polymers ͓V. C. Long et al., Phys. Rev. B 61, 13 191 ͑2000͔͒. The spectral features are assigned as intramolecular modes according to our quantum-molecular-dynamics calculations. In addition, we determine the I h C 60 parent symmetry of each polymer vibrational mode by expanding the calculated polymer eigenvectors in terms of our calculated eigenvectors for I h C 60 . We find that many of the T-polymer vibrational modes are derived from more than one I h C 60 parent symmetry, confirming that a weak perturbation model is inadequate for these covalently bonded C 60 balls. In particular, strongly infrared-active T-polymer modes with frequencies of 606 and 610 cm Ϫ1 are found to be derived from a linear combination of three or more I h C 60 parent modes. As in the O and R polymers, modes of the T polymer with substantial T 1u (2) character, which are polarized in the stretched directions, are found to have large downshifts. Finally, in our comparison of theory with experiment, we find indications that the in-plane lattice of the T polymer may not actually be square.

show abstract

Section: B Theorymentioning

confidence: 99%

Far-infrared vibrational properties of tetragonalC60polymer

et al. 2002

Self Cite

View full text Add to dashboard Cite

show abstract

“…Quong et al [51] and Wang et al [52] used different all-electron localized basis sets within the LDA and obtained average deviations from the experimental frequencies of 1.9% and 2.2%, respectively, very close to the results of Giannozzi and Baroni [47]. 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%.…”

Section: Modementioning

confidence: 60%

“…The use of a small number of localized basis functions is a natural choice for such systems. Several methods of this type have been applied to the molecular properties of C 60 [50][51][52]. The agreement with experiment is excellent.…”

Section: Modementioning

confidence: 81%

“…Within some of the first-principles methods, it is also possible to completely bypass the computation of the force constant matrix by using the first-principles forces in molecular dynamics and performing a Fourier transform of the resulting time-dependent displacements. This approach was followed by Adams et al [50], and also by Feuston et al [58] using Car-Parrinello molecular dynamics. Although much more demanding computationally, since the full LDA electronic structure calculation must be carried out at each time step, this method has the advantage that it is not restricted to small displacements, so that anharmonic dynamics can be explored.…”

Section: Modementioning

confidence: 99%

“…Analogous simplifications, based on the high symmetry of C 60 , have been used in the Density Functional Perturbation Theory plane-wave calculations of [47]. A different approach is to employ projection operators from the outset, to obtain vibrational symmetry coordinates [50]; however, this method involves computing the first-principles forces for many more configurations. Within some of the first-principles methods, it is also possible to completely bypass the computation of the force constant matrix by using the first-principles forces in molecular dynamics and performing a Fourier transform of the resulting time-dependent displacements.…”

Section: Modementioning

confidence: 99%

See 2 more Smart Citations

Vibrational spectroscopy of C60

Menéndez¹,

Page²

Topics in Applied Physics

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

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

First-principles quantum molecular-dynamics study of the vibrations of icosahedralC60

Cited by 129 publications

References 13 publications

Far-infrared vibrational properties of tetragonalC60polymer

Far-infrared vibrational properties of tetragonalC60polymer

Vibrational spectroscopy of C60

Theoretical Studies of Raman Spectra for Planar Polymerized C60

Contact Info

Product

Resources

About