Rare Earth Metals Trapped Inside Fullerenes – Endohedral Metallofullerenes (EMFs)

Lu, Xing; Akasaka, Takeshi; Nagase, Shigeru

doi:10.1002/9780470824870.ch7

Cited by 14 publications

(14 citation statements)

References 188 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The analysis in this work is carried out with reference to the thermochemistry results, taking advantage of a homodesmotic reaction that was specially designed for the pristine fullerenes, together with a new isodesmic reaction specifically designed by applying on the endo complexes of C 80 species. In fact the results are qualitatively similar to those previously presented by Akasaka and his coworkers [13,14]. However, the quantitative results are different.…”

Section: Introductionsupporting

confidence: 90%

Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions

Ríos

Salcedo

2012

Molecules

View full text Add to dashboard Cite

C80 is a fullerene species which appears in different isomeric configurations. A general homodesmotic reaction previously designed to study the energy of fullerenes was implemented, in order to analyze the energy of this family of isomers. These results concur with some of the experimental data, but energy differences referring to all the configurations yield novel propositions about their particular behavior. The corresponding lanthanum complexes are also analyzed here and a new isodesmic reaction was designed for this particular case.

show abstract

Section: Introductionsupporting

confidence: 90%

Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions

Ríos

Salcedo

2012

Molecules

View full text Add to dashboard Cite

show abstract

“…DMRG is well equipped to answer these questions and solve the Heisenberg model for even larger n, or for fullerene dimers [66]. Another system that is well-suited for DMRG is the encapsulation of magnetic rare-earth atoms by fullerenes or fullerene-like molecules [67][68][69], inasfar these can be simulated by the Heisenberg model.…”

Section: Discussionmentioning

confidence: 99%

The antiferromagnetic $S=1/2$ Heisenberg model on the C$_{60}$ fullerene geometry

2021

View full text Add to dashboard Cite

We solve the quantum-mechanical antiferromagnetic Heisenberg model with spins positioned on vertices of the truncated icosahedron using the density-matrix renormalization group (DMRG). This describes magnetic properties of the undoped C_{60}60 fullerene at half filling in the limit of strong on-site interaction UU. We calculate the ground state and correlation functions for all possible distances, the lowest singlet and triplet excited states, as well as thermodynamic properties, namely the specific heat and spin susceptibility. We find that unlike smaller C_{20}20 or C_{32}32 that are solvable by exact diagonalization, the lowest excited state is a triplet rather than a singlet, indicating a reduced frustration due to the presence of many hexagon faces and the separation of the pentagonal faces, similar to what is found for the truncated tetrahedron. This implies that frustration may be tuneable within the fullerenes by changing their size. The spin-spin correlations are much stronger along the hexagon bonds and exponentially decrease with distance, so that the molecule is large enough not to be correlated across its whole extent. The specific heat shows a high-temperature peak and a low-temperature shoulder reminiscent of the kagomé lattice, while the spin susceptibility shows a single broad peak and is very close to the one of C_{20}20.

show abstract

“…Metal doping of the interior of fullerene cages generates a new class of hybrid molecules with unique structures, novel properties, and potential applications in such fields as photovoltaics, biomedicine, and materials science. , As the simplest examples of endohedral metallofullerenes (EMFs), such compounds containing only one metal ion have been of particular interest throughout the research era of EMFs. Since the first report on the solvent extraction of EMFs from raw soot, M@C 82 -type (M = Sc, Y, lanthanide) species have attracted wide attention because of their relatively high yield and good solubility in common organic solvents .…”

Section: Introductionmentioning

confidence: 99%

Single-Crystal X-ray Diffraction Study of Three Yb@C₈₂ Isomers Cocrystallized with Ni^II(octaethylporphyrin)

et al. 2012

Self Cite

View full text Add to dashboard Cite

Single crystals of three soluble Yb@C(82) isomers, namely, Yb@C(2)(5)-C(82), Yb@C(s)(6)-C(82), and Yb@C(2v)(9)-C(82), cocrystallized with Ni(II)(octaethylporphyrin), allowed accurate crystallographic elucidation of their molecular structures in terms of both cage symmetry and metal location. Multiple metal positions were found in all these isomers, but the major metal sites were found in some specific regions within these cages. Specifically, the Yb(2+) ion prefers to reside close to a hexagonal ring in Yb@C(2)(5)-C(82) and Yb@C(2v)(9)-C(82) but a [5,6,6]-junction carbon atom in Yb@C(s)(6)-C(82). Theoretical calculations at the B3LYP level revealed that these metal positions all correspond to energy minima from the electrostatic potential maps and give rise to the most stable configurations of these Yb@C(82) isomers. Furthermore, it is noteworthy that this is the first report on X-ray crystallographic studies of such metallofullerenes with the popular C(2v)(9)-C(82) encapsulating a divalent metal ion, described as M(2+)@[C(2v)(9)-C(82)](2-).

show abstract

Rare Earth Metals Trapped Inside Fullerenes – Endohedral Metallofullerenes (EMFs)

Cited by 14 publications

References 188 publications

Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions

Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions

The antiferromagnetic $S=1/2$ Heisenberg model on the C$_{60}$ fullerene geometry

Single-Crystal X-ray Diffraction Study of Three Yb@C₈₂ Isomers Cocrystallized with Ni^II(octaethylporphyrin)

Contact Info

Product

Resources

About

Rare Earth Metals Trapped Inside Fullerenes – Endohedral Metallofullerenes (EMFs)

Cited by 14 publications

References 188 publications

Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions

Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions

The antiferromagnetic $S=1/2$ Heisenberg model on the C$_{60}$ fullerene geometry

Single-Crystal X-ray Diffraction Study of Three Yb@C82 Isomers Cocrystallized with NiII(octaethylporphyrin)

Contact Info

Product

Resources

About

Single-Crystal X-ray Diffraction Study of Three Yb@C₈₂ Isomers Cocrystallized with Ni^II(octaethylporphyrin)