Synthesis and properties of C60 fullerite intercalated by acetylene

Shul’ga, Yu. M.; Мартыненко, В. М.; Баскаков, С. А.; Trukhanenok, A. N.; Anokhin, E. M.; Maksimychev, A. V.; Khasanov, Salavat S.; Belay, Kalayu; Weatherford, Charles A.; Gutsev, G. L.

doi:10.1016/j.cplett.2009.10.048

Cited by 5 publications

(3 citation statements)

References 43 publications

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“…The structure of one-hole fullerene cages formed by the removal of up to 3 adjacent atoms has received the most attention, [48][49][50][51][52] while Hu and Ruckenstein 53 found the lowest energy cage C 56 obtained by removing four adjacent atoms from C 60 . Defect C 60 fullerene cages up to C 30 one-hole cages, we also optimized cages containing 2 holes in C 58 , 2 and 3 holes in C 57 , along with 2 and 4 holes in C 56 .…”

Section: Results Of Computationsmentioning

confidence: 99%

“…Our calculations were carried out using the Gaussian 03 program. 29 As in our previous work, 8 30 we chose the 6-311G* (11s5p1d)/[4s3p1d] basis set, 31 and the BPW91 exchangecorrelation functional which is comprised of Becke's exchange 32 and Perdew-Wang's correlation. 33 In order to validate this computational model, we have performed computations of ionizations energies (IE) of C 60 (I h and C 58 (C 3v 34 35 along with the energies of dissociation C 60 → C 58 + C 2 3 u and C + 60 → C + 58 + C 2 3 u , which have been the subjects of numerous experimental and theoretical studies.…”

Section: Details Of Computationsmentioning

confidence: 99%

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Dimerization of Defect Fullerenes and the Orientational Phase Transition in Oxidized C<SUB>60</SUB> Fullerite

Kg²,

Ca³

et al. 2011

J. Nanosci. Nanotech.

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Oxidized fullerite was obtained by heating a fullerite sample intercalated with oxygen, (O2)0.44C60, up to 300 degrees C. Orientational phase transitions in the oxidized fullerite are studied using differential scanning calorimetry (DSC) and have been found to possess a specific enthalpy whose value is lower by 25% than in the initial (O2)0.44C60 sample. In order to find possible reasons for hindrance to the buckyball rotations, we performed optimizations of defect buckyball fullerenes C60-n with different distributions of vacancies along with the dimers C60-n-C60-n and C60-C60-n for n = 1-4 using density functional theory with generalized gradient approximation. We found that the dimerization energy ranges from 1.07 eV (C58-C58) to 6.56 eV (C56-C56) and from 1.81 eV (C60-C58) to 4.29 eV (C60-C56), respectively. The formation of such dimers, which could in addition interact with defect buckyball cages and form larger aggregates, is to be related to the lowering of the orientational transition enthalpy.

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Section: Results Of Computationsmentioning

confidence: 99%

Section: Details Of Computationsmentioning

confidence: 99%

Dimerization of Defect Fullerenes and the Orientational Phase Transition in Oxidized C<SUB>60</SUB> Fullerite

Kg²,

Ca³

et al. 2011

J. Nanosci. Nanotech.

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“…The Becke–Perdew–Wang exchange-correlation functional (BPW91) , and the 6-311+G* basis sets, namely, (15s11p6d1f/10s7p4d1f) and (12s6p1d/5s4p1d) for iron and carbon atoms, respectively, were chosen to perform our calculations using the Gaussian 03 and 09 programs. , These choices are based on the results of our computational and joint computational and experimental studies of Fe 2 CO, MC (M = Sc to Zn), Fe n ( n = 2–6), , Fe n CO ( n = 2–6), , CrC n ( n = 2–8), and C 60 fullerites, , which established that the BPW91/6-311+G* combination is capable to yield results in good agreement with experiment. For example, the spectroscopic constants obtained for the ground 1 Σ g + state of C 2 computed at this level of theory are r e = 1.260 Å, ω e = 1843 cm –1 , and D 0 = 6.50 eV, which have to be compared to the experimental values of r e = 1.243 Å, ω e = 1843 cm –1 , and D o = 6.37 eV.…”

Section: Details Of Computationsmentioning

confidence: 99%

Structural Patterns in Carbon Chemisorption on an Icosahedral 2 Iron Cluster

et al. 2012

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Carbon chemisorption on iron nanoparticles at small carbon coverage has been studied by using a Fe 13 particle as a model because it possesses a nearly icosahedral geometry, and complications with additional effects associated with the surface inhomogeneity do not arise. The electronic and geometrical structures of Fe 13 C n are computed for n = 0−20 using an all-electron density functional theory with generalized gradient approximation and a rather large basis set. It is found that the energetically preferred structures correspond to the formation of carbon dimers up to Fe 13 C 12 and trimers up to Fe 13 C 18 in octahedral configurations of the dimers and trimers with the Fe 13 cluster being endohedral. The trend for the formation of carbon tetramers breaks at Fe 13 C 20 . We found that the dependence of the total energy on the total spin is nearly the same for Fe 13 and Fe 13 C 8 . When the number of chemisorbed carbon atoms exceeds 6, chemisorption quenches the total magnetic moment to 36 μ B from the value of 44 μ B in the ground-state Fe 13 cluster. We used natural atomic orbital populations to understand why the quenching does not depend on the number of chemisorbed atoms. Free C n species were reoptimized at the same level of theory to calculate the dissociation energies of C n and Fe 13 C n . It is found that the largest fragmentation energy of 12 eV belongs to the Fe 13 C 12 → Fe 13 + C 12 channel. Finally, we found that atomization energies for the carbon chemisorbed on the iron particle are larger by approximately 10 eV than atomization energies of the corresponding free carbon particles, which can be related to the catalytic strength of the Fe 13 particle.

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