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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21708
|2 doi
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|a eng
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|a Zhao, Li-Zhen
|e verfasserin
|4 aut
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|a Competitive diamond-like and endohedral fullerene structures of Si70
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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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|a Date Completed 05.07.2011
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|a Date Revised 21.11.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2010 Wiley Periodicals, Inc.
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|a We performed first-principles calculations to study the structure and stability of Si(70) cluster. The results from the density functional theory calculation with the Becke-Lee-Yang-Parr and B3LYP exchange-correlation functionals suggest that a diamond-like Si(70) isomer is the most stable structure, in contrast to endohedral fullerenes of Si(70). On the other hand, an endohedral fullerene of Si(16)Si(54) was found to be slightly lower in energy than the diamond-like Si(70) if the Predew-Burke-Ernzerhof functional is used. Our calculation results suggest that around n = 70, the endohedral fullerene and diamond-like isomer are expected to be competitive. The calculated IR vibration spectra, ionization potential, and inverse mobilities were also calculated and discussed
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|a Journal Article
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|a Silicon
|2 NLM
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|a Z4152N8IUI
|2 NLM
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| 700 |
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|a Su, Wan-Sheng
|e verfasserin
|4 aut
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|a Lu, Wen-Cai
|e verfasserin
|4 aut
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|a Wang, C Z
|e verfasserin
|4 aut
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|a Ho, K M
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 7 vom: 01. Mai, Seite 1271-8
|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:7
|g day:01
|g month:05
|g pages:1271-8
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|u http://dx.doi.org/10.1002/jcc.21708
|3 Volltext
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