首页   按字顺浏览 期刊浏览 卷期浏览 Electronic energy‐band structure oftrans‐polyacetylene: EHCO and MNDO stu...
Electronic energy‐band structure oftrans‐polyacetylene: EHCO and MNDO studies

 

作者: V. Young,   S. H. Suck,   E. W. Hellmuth,  

 

期刊: Journal of Applied Physics  (AIP Available online 1979)
卷期: Volume 50, issue 10  

页码: 6088-6090

 

ISSN:0021-8979

 

年代: 1979

 

DOI:10.1063/1.325776

 

出版商: AIP

 

数据来源: AIP

 

摘要:

Extended Hu¨ckel and MNDO programs developed for molecular systems have been modified without reparametrization to perform crystal orbital calculations. A comparison of the qualitative results of these methods with the extended tight binding results of Grant as applied to the band structure calculation oftrans‐polyacetylene is presented. It is demonstrated that the ETB, EHCO, and MNDO methods give results which show a similar trend with minor differences in detail. The usefulness of the crystal orbital method for the interpretation of experimental density of state curves of doped and undoped polymers is inferred from this study and previous studies on polyethylene.

 

点击下载:  PDF (252KB)



返 回