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Strongly reshaped organic-metal interfaces: Tetracyanoethylene on Cu(100)

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 نشر من قبل St\\'ephane Bedwani
 تاريخ النشر 2008
  مجال البحث فيزياء
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 تأليف Stephane Bedwani




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The interaction of the strong electron-acceptor tetracyanoethylene (TCNE) with the Cu(100) surface has been studied with scanning tunneling microscopy experiments and first-principles density functional theory calculations. We compare two different adsorption models with the experimental results and show that the molecular self-assembly is caused by a strong structural modification of the Cu(100) surface rather than the formation of a coordination network by diffusing Cu adatoms. Surface atoms become highly buckled and the chemisorption of TCNE is accompanied by a partial charge-transfer.



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