Nonlinear optical and charge transfer properties of tetracene adsorbed on silver: A DFT approach
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- 作者：Rekha T.N. ; Beulah J.M. Rajkumar ; beulah_rajkumar@yahoo.co.in" class="auth_mail" title="E-mail the corresponding author
- 关键词：Tetracene ; Charge transfer ; Fukui functions ; NBO analysis ; NLO materials
- 刊名：Synthetic Metals
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：215
- 期：Complete
- 页码：207-215
- 全文大小：1327 K
文摘
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Intermolecular charge transfers established using DFT methods.
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Chemically reactive sites identified through Fukui functions.
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Lower bandgap of tetracene on adsorption and localization in electron density.
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SERS infers adsorption of tetracene with tilted orientation on silver surface.
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Utility in the design of novel NLO materials and organic semiconducting devices