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Theoretical study on the structures and electron spectra of C60M12 (M=Li, Na, Be)

✍ Scribed by Auchin Tang; Zhenfeng Shang; Qiwen Teng; Yinming Pan; Zunsheng Cai; Xuezhuang Zhao; Jikang Feng

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 146 KB
Volume: 73
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)73:6<505::aid-qua5>3.0.co;2-k

No coin nor oath required. For personal study only.

✦ Synopsis

Intermediate neglect of differential overlap INDO method was used to Ž . study the structures and the electronic spectra of C M M s Li, Na, Be . The 60 12 Ž . calculations indicate that in the minimal energy configuration of C M M s Li, Na 60 12 the C cage still retains I symmetry and the 12 Li or Na atoms are symmetrically 60 h located above the pentagons of the C cage, whereas the difference between the double 60 and single bonds has been significantly reduced. In contrast, because six electrons are filled in the fivefold-degenerated h orbital of C , the C structure of C Be has g 60 s 60 12

illustrated the occurrence of Jahn-Teller distortion. Based on the optimized geometries, the electronic absorption spectra were calculated and the nature of red shift was discussed.

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