Results 191 to 200 of about 29,825 (268)

Isolation and Characterization of a New Isomer of Ca@C72

Chemistry Letters, 2004
Abstract We isolated a new (second) isomer of Ca@C72. As a result of this discovery, it was confirmed that at least one of the two Ca@C72 isomers has a C72 cage that does not satisfy the so-called isolated pentagon rule (IPR), because C72 has only one IPR cage structure.
Takafumi Ichikawa, Takeshi Kodama, Shinzo Suzuki, Ryosuke Fujii, Hiroyuki Nishikawa, Isao Ikemoto, Kôichi Kikuchi, Yohji Achiba   +7 more
semanticscholar   +4 more sources

Structural and electronic studies of metal carbide clusterfullerene Sc2C2@Cs–C72

Nanoscale, 2013
We present a metal carbide clusterfullerene Sc2C2@Cs(10528)-C72, whose structure has been baffling for many years. A motional endohedral Sc2C2 cluster, special molecule geometry and electronic structure were found in Sc2C2@Cs(10528)-C72. The paramagnetic Sc2C2@Cs-C72 anion radical was successfully prepared by a chemical reduction method and hyperfine ...
Yongqiang Feng, Taishan Wang, Jingyi Wu, Lai Feng, Junfeng Xiang, Yihan Ma, Zhuxia Zhang, Li Jiang, Chunying Shu, Chunru Wang   +9 more
semanticscholar   +5 more sources

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Dual modification to stabilize Non-IPR C72 fullerene: A new theoretical strategy

Journal of Molecular Graphics and Modelling, 2022
The stabilization of non-IPR fullerenes for their isolation and characterization is an area of recent interest. In the present study, we have explored the stabilization techniques of C72 isomers via endo and exo-modifications and finally approached dual modification.
Soumadip, Banerjee, Tamalika, Ash, Tanay, Debnath, Abhijit K, Das   +3 more
openaire   +3 more sources

Electronic and geometric structure of C72

Zeitschrift für Physik D Atoms, Molecules and Clusters, 1993
Semi-empirical (MNDO) and ab-initio Hartree-Fock (3-21G) calculations on the structure and stability of C72 are reported. Though never isolated experimentally, C72 has been previously suggested to be a particularly stable fullerene based on simple Huckel molecular orbital ideas.
Krishnan Raghavachari
openalex   +3 more sources

C72: A novel low energy and direct band gap carbon phase

Physics Letters A, 2020
Abstract A novel carbon phase C72 was predicted by using recently developed particle-swarm optimization method on crystal structural search. The structure, mechanical, and electronic properties of the predicted C72 were investigated by performing the first-principles calculations based on density functional theory in this work.
Qun Wei, Yi-Long Wu, Zhifen Fu, Peng Liu, Dan-Li Song, Jianli Ma, Xuanmin Zhu, Jian-Ping Zhou   +7 more
openaire   +3 more sources

Mg@C72 MNDO/d evaluation of the isomeric composition

Journal of Molecular Graphics and Modelling, 2001
Temperature development of the relative stabilities of isomers of Mg@C72 (which has not yet been isolated) is computed using the recently introduced MNDO/d method. Four isomers originally considered for the Ca@C72 case are treated: one isolated-pentagon-rule (IPR) structure, two structures with a pair of adjacent pentagons, and one cage with a heptagon.
Zdeněk Slanina, Xiang Zhao, Xavier Grabuleda, Masaki Ozawa, Filip Uhlı́k, Petko M. Ivanov, Kaoru Kobayashi, Shigeru Nagase   +7 more
openalex   +4 more sources

C72 (or C120) cluster growth from C36 (or C60) clusters

Journal of Molecular Structure: THEOCHEM, 2006
Abstract We suggest fabricating larger clusters of equal size by dimerizing smaller ones, and performed molecular dynamics simulations with Brenner potential on C72 (or C120) cluster growth from C36 (or C60) clusters in He atmosphere at temperatures between 100 and 4000 K, showing that the resultant clusters may be dumbbell, pod or ball shape ...
Yin Wang, Jun Zhuang, Ma Mei-Zhong, Xi‐Jing Ning   +3 more
openalex   +3 more sources

Geometric and electronic structures of new endohedral fullerenes: Eu@C72

Journal of Molecular Modeling, 2008
The geometric and electronic structures of rare earth metallofullerenes Eu@C72 were investigated using density functional theory (DFT) within a generalized gradient approximation (GGA). The geometric optimization revealed that the most favorable endohedral site for Eu is off-center along the C2 axis on the sigma(v) plane pointing to the (5, 5) bond at ...
Mei Chi, Zhuxia Zhang, Wei Jia, Bingshe Xu, Xiaohong Fang, Peide Han, Hongbiao Dong   +6 more
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Missing metallofullerene Yb@C72: A density functional theory survey

Chemical Physics, 2013
Abstract With density functional theory calculations, Yb@C 72 isomers are determined to utilize two fullerene cages violating the isolated pentagon rule. Both endohedral fullerenes show high thermodynamic stability in fullerene formation temperature region.
Tao Yang, Xiang Zhao
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Investigation of Potential of Oxygen Reduction Reaction at Aluminum Doped Carbon Nanocage (Al-C72) as a Catalyst

Russian Journal of Physical Chemistry B, 2020
In this work, potentials of aluminum doped carbon nanocage (Al–C72) as navel catalyst to oxygen reduction reaction in acidic environment are investigated. In present study, the acceptable reaction paths are examined, and optimum reaction mechanism of oxygen reduction reaction on the surface of Al-doped C72 is recognized.
Meysam Najafi, Liandi Li
openaire   +3 more sources