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Understanding the I...
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Dyer, M. S.University of Liverpool
(författare)
Understanding the Interaction of the Porphyrin Macrocycle to Reactive Metal Substrates: Structure, Bonding, and Adatom Capture
- Artikel/kapitelEngelska2011
Förlag, utgivningsår, omfång ...
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2011-02-15
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American Chemical Society (ACS),2011
Nummerbeteckningar
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LIBRIS-ID:oai:research.chalmers.se:874299c7-d088-43cc-9730-074a927624f6
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https://doi.org/10.1021/nn102610kDOI
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https://research.chalmers.se/publication/138964URI
Kompletterande språkuppgifter
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Språk:engelska
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Sammanfattning på:engelska
Ingår i deldatabas
Klassifikation
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Ämneskategori:art swepub-publicationtype
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Ämneskategori:ref swepub-contenttype
Anmärkningar
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We investigate the absorption and conformation of free-base porphines on Cu(110) using STM, reflection absorption infrared spectroscopy, and periodic DFT calculations in order to understand how the central polypyrrole macrocycle, common to all porphyrins, interacts with a reactive metal surface. We find that,the-macrocycle forms a chemisorption bond with the surface,, arising from electron donation into down-shifted, and nearly degenerate unoccupied porphine orbitals accompanied with electron back-donation from molecular pi-orbitals. Our calculations show that van der Waals interactions give rise to an overall Increase in the adsorption energy but only minor changes in the adsorption geometry and electronic structure. In addition, we observe copper adatoms being weakly attracted to adsorbed porphines at specific molecular sites. These results provide important insights into porphyrin-surface interactions that ultimately, will govern the design of robust surface mounted molecular devices based on this important class of molecules.
Ämnesord och genrebeteckningar
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NATURVETENSKAP Kemi hsv//swe
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NATURAL SCIENCES Chemical Sciences hsv//eng
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tetrapyridyl
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cu(110)
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Cu(110) surface
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ptcda
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scanning
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chemistry
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stm
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functional calculations
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molecular adsorption
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molecules
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van der Waals interactions
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reflection absorption infrared spectra
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adsorption
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density
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free-base porphine
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surface
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ag(110)
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tunneling microscopy
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au(111)
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Robin, A.University of Liverpool
(författare)
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Haq, S.University of Liverpool
(författare)
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Raval, R.University of Liverpool
(författare)
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Persson, Mats,1954Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)tfymp
(författare)
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Klimes, J.University College London (UCL)
(författare)
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University of LiverpoolChalmers tekniska högskola
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:ACS Nano: American Chemical Society (ACS)5:3, s. 1831-18381936-086X1936-0851
Internetlänk
Hitta via bibliotek
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ACS Nano
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