首页   按字顺浏览 期刊浏览 卷期浏览 Ab initiocalculations of the structure and dynamics of C60and C3−60
Ab initiocalculations of the structure and dynamics of C60and C3−60

 

作者: R. Jones,   C.D. Latham,   M.I. Heggie,   V.J. B. Torres,   S. Öberg,   S.K. Estreicher,  

 

期刊: Philosophical Magazine Letters  (Taylor Available online 1992)
卷期: Volume 65, issue 6  

页码: 291-298

 

ISSN:0950-0839

 

年代: 1992

 

DOI:10.1080/09500839208206000

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

A local-density-functional cluster method is used to calculate the structure and vibrational modes of C60. We find C–C lengths in good agreement with observed values. The effect of doping the molecule with three extra electrons is investigated and shown to result in a surprisingshorteningof the longer bonds. The second derivatives of the energy are evaluated and have enabled, for the first time,allthe normal modes of the molecule to be found. We find these to be in fair agreement with the available experimental results.

 

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