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231223s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21650
|2 doi
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|a pubmed24n0672.xml
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|a (DE-627)NLM201606100
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|a (NLM)20845421
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Tang, Shu-Wei
|e verfasserin
|4 aut
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|a Thermochemical stabilities, electronic structures, and optical properties of C56X10 (X = H, F, and Cl) fullerene compounds
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|c 2011
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 04.05.2011
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|a Date Revised 21.01.2011
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Stimulated by the recent isolation and characterization of C₅₆Cl₁₀ chlorofullerene (Tan et al., J Am Chem Soc 2008, 130, 15240), we perform a systematic study on the geometrical structures, thermochemistry, and electronic and optical properties of C₅₆X₁₀ (X = H, F, and Cl) on the basis of density functional theory (DFT). Compared with pristine C₅₆, the equatorial carbon atoms in C₅₆X₁₀ are saturated by X atoms and change to sp³ hybridization to release the large local strains. The addition reactions C₅₆ + 5X₂ --> C₅₆X₁₀ are highly exothermic, and the optimal temperature for synthesizing C₅₆X₁₀ should be ranged between 500 and 1000 K. By combining 10 X atoms at the abutting pentagon vertexes and active sites, C₅₆Cl₁₀ molecules exhibit large energy gaps between the highest occupied and lowest unoccupied molecular orbitals (from 2.84 to 3.00 eV), showing high chemical stabilities. The C₅₆F₁₀ and C₅₆Cl₁₀ could be excellent electron acceptors for potential photonic/photovoltaic applications in consequence of their large vertical electron affinities. The density of states is also calculated, which suggest that the frontier molecular orbitals of C₅₆X₁₀ are mainly from the carbon orbitals of two separate annulene subunits, and the contributions derived from X atoms are secondary. In addition, the ultraviolet-visible spectra and second-order hyperpolarizabilities of C₅₆X₁₀ are calculated by means of time-dependent DFT and finite field approach, respectively. Both the average static linear polarizability <α> and second-order hyperpolarizability <γ> of these compounds are larger than those of C₆₀ due to lower symmetric structures and high delocalization of π electron density on the two separate annulene subunits
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Fullerenes
|2 NLM
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|a Feng, Jing-Dong
|e verfasserin
|4 aut
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|a Qiu, Yong-Qing
|e verfasserin
|4 aut
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| 700 |
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|a Sun, Hao
|e verfasserin
|4 aut
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| 700 |
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|a Wang, Feng-Di
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Su, Zhong-Min
|e verfasserin
|4 aut
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1 |
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|a Chang, Ying-Fei
|e verfasserin
|4 aut
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| 700 |
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|a Wang, Rong-Shun
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 4 vom: 25. März, Seite 658-67
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:32
|g year:2011
|g number:4
|g day:25
|g month:03
|g pages:658-67
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|u http://dx.doi.org/10.1002/jcc.21650
|3 Volltext
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