Structure and properties of Li@C60-PF6 endofullerene complex
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- 作者：Ambrish Kumar Srivastava ; Abhishek Kumar ; Neeraj Misra ; neerajmisra11@gmail.com" class="auth_mail" title="E-mail the corresponding author ; mishra_neeraj@lkouniv.ac.in" class="auth_mail" title="E-mail the corresponding author
- 关键词：Endofullerene ; Spectral properties ; Electronic properties ; NLO properties ; Density functional theory
- 刊名：Physica E: Low-dimensional Systems and Nanostructures
- 出版年：2016
- 出版时间：October 2016
- 年：2016
- 卷：84
- 期：Complete
- 页码：524-529
- 全文大小：1408 K
文摘
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Li@C60-PF6 endofullerene complex has been studied.
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The complex is stabilized by charge transfer from Li@C60 to PF6 superhalogen.
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The spectral properties of Li@C60-PF6 agree with the experiments.
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Li@C60-PF6 possesses significant nonlinear optical response.