Results 81 to 90 of about 3,580 (131)

The geometry of large fullerene cages: C72 to C102

The Journal of Chemical Physics, 1993
Combining an efficient simulated annealing scheme for generating closed, hollow, spheroidal cage structures with a tight-binding molecular-dynamics method for energy optimization, the ground-state structure of every even-numbered carbon fullerene from C72 to C102 is determined.
Zhang, Bulin, Wang, Caizhuang, Ho, Kaiming, Xu, Chunhui, Chan, Che Ting   +4 more
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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
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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.
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C72 (or C120) cluster growth from C36 (or C60) clusters

Journal of Molecular Structure: THEOCHEM, 2007
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, Mei-Zhong Ma, Xi-Jing Ning   +3 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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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.
Jian-Li Ma, Dan-Li Song, Yi-Long Wu, Zhi-Fen Fu, Jian-Ping Zhou, Peng Liu, Xuan-min Zhu, Qun Wei   +7 more
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Geometric and electronic structures of non-IPR metallofullerene La@C72

Journal of Molecular Structure: THEOCHEM, 2007
Abstract The geometric and electronic structures of non-IPR metallofullerenes La@C 72 were studied using density functional theory. The geometric optimization show that among four possible configurations for La@C 72 , the most favorable endohedral position is off-center site along the C 2 axis in α plane pointing to the 5, 5 bond, the fusion of ...
Xuguang Liu, Mei Chi, Peide Han, Zhuxia Zhang, Xiaohong Fang, Wei Jia, Bingshe Xu   +6 more
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C72 isomers: the IPR-satisfying cage is disfavored by both energy and entropy

Chemical Physics Letters, 2004
Abstract Relative concentrations of seven isomeric C 72 cages (one species with isolated pentagons, two isomers with a pentagon–pentagon junction, a cage with a heptagon, a cage with two heptagons, and two isomers each with two pentagon–pentagon fusions) are computed using the Gibbs energy in a broad temperature interval.
Zdeněk Slanina, Kazuya Ishimura, Kaoru Kobayashi, Shigeru Nagase   +3 more
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Energy spectrum and spectrum of optical absorption of endohedral fullerene Ca@C72

The Physics of Metals and Metallography, 2014
The energy spectrum of the fullerene C72 has been calculated in terms of the Shubin-Vonsovskii-Hubbard model. Based on this spectrum, the spectrum of the optical absorption of the endohedral fullerene Ca@C72 has been calculated. The spectrum of the optical absorption agrees well with the experimental data. This suggests that all absorption bands in the
A. I. Murzashev, T. E. Nazarova
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C72-01 An Oscillometry System for Monitoring Intraoperative Pulmonary Mechanics

American Journal of Respiratory and Critical Care Medicine
Abstract Rationale Optimizing positive end-expiratory pressure (PEEP) during surgery is critical for preventing lung collapse and overdistension, both of which can cause injury. Methodologies to individualize PEEP yield inconsistent values, making it difficult to determine the optimal setting ...
D T Casey, V Mori, N Daphtary, M Cereda, D A Kaminsky, W G Tharp   +5 more
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