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5. DFT Studies Of Bonding Properties And Possible Synthetic Pathways Of Be@IVn(IV=Si And Ge)

DFT Studies Of Bonding Properties And Possible Synthetic Pathways Of Be@IVn(IV=Si And Ge)

来源 :2015台湾物理年会 | 被引量 : 0次 | 上传用户：pengpenghu

【摘 要】

：

　　Be@IVn(IV=Si and Ge)binary clusters have been predicted to have application potential in optoelectronics by some theorists.We have employed DFT method to op

【作 者】

：

洪祐明 

【机 构】

：

化學系,中國文化大學,台北市,Taiwan

【出 处】

：

2015台湾物理年会

【发表日期】

：

2015年1期

【关键词】

：

Endohedral binary clusters Hirshfeld charges Mayer total valences Wade-Mingos ru 

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论文部分内容阅读

　　Be@IVn(IV=Si and Ge)binary clusters have been predicted to have application potential in optoelectronics by some theorists.We have employed DFT method to optimize BeIVn isomeric structures,including activation complexes.

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