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The Structure and Stability of C20 Dimer

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Abstract:

The possible geometrical and electronic structures of C20 dimer are optimized by using the density functional theory at B3LYP/LANL2DZ level, stable structure of C20 dimer are obtained. The stability of the ground state structure have been studied. The results showed that: there was a slight expansion in carbon cage of C20 dimer ; its chemical stability and thermal stability have been improved.

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Periodical:

Advanced Materials Research (Volume 1096)

Pages:

228-231

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1096.228

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Online since:

April 2015

Authors:

Ting Ting Dai*, Pei Ying Huo, Ji Cai Yu, Huan Liu, Yan Xia Song, Xiu Rong Zhang

Keywords:

C20 Dimer, Density Functional Theory (DFT), Stability, Structure

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© 2015 Trans Tech Publications Ltd. All Rights Reserved

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