1991
DOI: 10.1103/physrevlett.66.2633
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Structure and dynamics of solidC60

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Cited by 210 publications
(29 citation statements)
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“…The intermolecular distance and interactions may affect the orbital overlap of the p electrons in OSs 40 , which determine the transport efficiency of the charge carriers. Previous studies have also reported that temperature affects the lattice fluctuations 41,42 and intramolecular interactions 30,43 of C 60 , which may cause variations in the s-orbital. The s-orbital affects the SDT length in organic OSs 38 .…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…The intermolecular distance and interactions may affect the orbital overlap of the p electrons in OSs 40 , which determine the transport efficiency of the charge carriers. Previous studies have also reported that temperature affects the lattice fluctuations 41,42 and intramolecular interactions 30,43 of C 60 , which may cause variations in the s-orbital. The s-orbital affects the SDT length in organic OSs 38 .…”
Section: Resultsmentioning
confidence: 99%
“…The s-orbital affects the SDT length in organic OSs 38 . Moreover, the C 60 molecule exhibits a series of energy levels 41 . The evaporation temperature may affect the distribution of the energy levels in a C 60 layer.…”
Section: Resultsmentioning
confidence: 99%
“…Though this model is clearly oversimplified in comparison with other microscopic calculations [14][15][16], it provides a direct estimate of the electron self-consistent potential and density. The calculated ionization potential are reasonably good and differ only by ---0.5 eV from the results of more sophisticated calculations and from expeeriment.…”
Section: Resultsmentioning
confidence: 97%
“…This standard procedure yields the RPA eigenfrequencies co, and the corresponding transition probabilities I(0[D[n5 [ 2 from which the strength function (4) is obtained. We have discretized the single-particle spectrum, obtained by solving (15), in a spherical box of radius 2.5 R ( R = 3 . 5 A is the jellium mean radius).…”
mentioning
confidence: 99%
“…Another well-known plane-wave implementation of LDA techniques is that of Car and Parrinello [48], which uses atomic forces computed directly from the electronic states to perform molecular dynamics calculations. An early application of this method to the dynamics of C 60 is given in [49]. A plane wave basis necessitates the use of periodic boundary conditions, and for isolated molecules the associated supercell is simply taken to be much larger than the molecule.…”
Section: Modementioning
confidence: 99%