Theoretical study on the PbIn (n = 1-6) series molecules
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- 作者：Guoqun Liua ; b ; flyskyliugq@126.com" class="auth_mail" title="E-mail the corresponding author ; Shuyan Jiaoa ; Xueli Zhanga ; Wangxi Zhanga ; Jichao Lib ; Chunlei Wangb ;
- 关键词：Perovskite solar cells ; Molecular structure ; CH3NH3PbI3 ; PbI6 octahedron ; CCSD(T) calculations
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：15 October 2016
- 年：2016
- 卷：1094
- 期：Complete
- 页码：23-31
- 全文大小：1340 K
文摘
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Structural units PbIn (n = 1–6) were calculated at the CCSD(T) level.
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PbI6- and PbI64- are unstable while PbI62- and PbI63- are stable.
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All the optimized equilibrium structures have good single reference character.