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Capping C72 through C6: studying the relative stability of the five C78 fullerene isomers
Chemical Physics Letters, 1999 Abstract The penultimate step of the circumscribe algorithm proposed on Graph Theoretical footings is analyzed by an involved quantum–chemical AM1 method. The five C 72 isomers generated through the different base excised internal structures are subjected to a relative stability study.
Ying-Ting Lin +2 more
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La2@C72 and Sc2@C72: Computational Characterizations
The Journal of Physical Chemistry A, 2006The La2@C72 and Sc2@C72 metallofullerenes have been characterized by systematic density functional computations. On the basis of the most stable geometry of 39 C72 hexaanions and the computed energies of the best endofullerene candidates, the experimentally isolated La2@C72 species was assigned the structure coded #10611. The good agreement between the
Zdeněk Slanina +5 more
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The geometry of large fullerene cages: C72 to C102
The Journal of Chemical Physics, 1993Combining 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 +4 more
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New metallofullerenes in the size gap of C70 to C82: From La2@C72 to Sc3N@C80
Synthetic Metals, 2001 The yield and stability of fullerenes with carbon cages in the size gap between C 70 and C 84 is strongly dependent on the metals included. It is shown for C 72 and C 74 cages that they can be stabilised by metal ion inclusion. A review is given for new fullerene structures. A number of new endohedral fullerenes were isolated and described in their
Lothar Dunsch +3 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 +6 more
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Nonlinear optical study of the five IPR isomers of C78 generated by capping C72 through C6
International Journal of Quantum Chemistry, 2000 An excellent connection exists between pyramidalized angles (〈Θp〉) and the static third-order polarizability (γ) for the five C78 isolated pentagon rule (IPR) isomers. On the other hand, the C72 isomers generated on the way to constructing C78 through the circumscribe algorithm are found to have a poor correlation between γ and 〈Θp〉.
Rama K. Mishra +2 more
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Potential of V-Si72, V-C72, and V-Al36N36 as catalysts for oxygen reduction reaction
Journal of Molecular ModelingThe capacities of V-Si72, V-C72, and V-Al36N36 nanocages to catalyze the ORR processes have been investigated. The acceptable pathways of ORR processes on V-Si72, V-C72, and V-Al36N36 nanocages have been examined by DSD-PBEPBE-D3/aug-cc-pVDZ, PW91PW91/aug-cc-pVDZ, and COSMO model in the gas phase and water.
Dujuan Li
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2010 Third International Conference on Information and Computing, 2010 The first principle based on the density functional theory (DFT) and nonequilibrium Green's function method is adopted to analyze the electronic structure and electronic transmission properties of C72 and Mg@C72 fullerene molecular bridges between Au(1,1,1) electrodes.
Xinxia Huo, Wang Li-guang
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