FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2056285965> ?p ?o ?g. }

• W2056285965 endingPage "5449" @default.
• W2056285965 startingPage "5440" @default.
• W2056285965 abstract "The structure of the adsorbate systems formed by mercaptobenzothiazole (MBT) and analogue molecules on the CdS(101̄0) surface is studied quantum-chemically using density functional theory. Preliminary calculations of the free adsorptive molecules indicate an energetic preference of their thione form compared to the thiol form. For the anions of the adsorptive molecules, the role of the endocyclic nitrogen and the exocyclic sulfur as possible donor atoms is examined by means of known chelate complexes. Clusters with 24 and 28 atoms that are saturated by point charges have been developed as surface models. Geometry optimizations show that the structure of the adsorbate systems is dominated by the formation of two coordinative bonds from the donor atoms of the adsorptive anions to two adjacent cadmium atoms of the surface. It results that the molecular plane of the adsorptives is tilted with respect to the normal of the crystal face. The calculated tilt angle for the MBT adsorbate agrees with angle-dependent XANES measurements, the only structural information presently available from experiment. It is found that the tilt angle changes with the variation of the heteroatom in the five-membered ring of the adsorptives. The molecule-surface interactions leading to these structural differences are analyzed. Further, the relaxation of the surface is included in the investigation. It becomes obvious that the direction of the relaxation of the free surface is reversed by the formation of the adsorbate bonds." @default.
• W2056285965 created "2016-06-24" @default.
• W2056285965 creator A5005876054 @default.
• W2056285965 creator A5064176510 @default.
• W2056285965 creator A5067148156 @default.
• W2056285965 date "2001-05-17" @default.
• W2056285965 modified "2023-10-18" @default.
• W2056285965 title "Adsorption of Mercaptobenzothiazole and Similar Molecules on Cadmiumsulfide: A Theoretical Study" @default.
• W2056285965 cites W160238208 @default.
• W2056285965 cites W1963584577 @default.
• W2056285965 cites W1964012694 @default.
• W2056285965 cites W1964018528 @default.
• W2056285965 cites W1967792839 @default.
• W2056285965 cites W1968113281 @default.
• W2056285965 cites W1970336173 @default.
• W2056285965 cites W1985048786 @default.
• W2056285965 cites W1986500593 @default.
• W2056285965 cites W1989132536 @default.
• W2056285965 cites W1992266134 @default.
• W2056285965 cites W1999470831 @default.
• W2056285965 cites W2001191334 @default.
• W2056285965 cites W2004880280 @default.
• W2056285965 cites W2010247529 @default.
• W2056285965 cites W2011232188 @default.
• W2056285965 cites W2015723183 @default.
• W2056285965 cites W2019822681 @default.
• W2056285965 cites W2023271753 @default.
• W2056285965 cites W2024860751 @default.
• W2056285965 cites W2026584597 @default.
• W2056285965 cites W2047834917 @default.
• W2056285965 cites W2054224484 @default.
• W2056285965 cites W2057800959 @default.
• W2056285965 cites W2058383393 @default.
• W2056285965 cites W2058686482 @default.
• W2056285965 cites W2062764139 @default.
• W2056285965 cites W2063474976 @default.
• W2056285965 cites W2069124200 @default.
• W2056285965 cites W2071655924 @default.
• W2056285965 cites W2074001697 @default.
• W2056285965 cites W2085901862 @default.
• W2056285965 cites W2089118857 @default.
• W2056285965 cites W2120136460 @default.
• W2056285965 cites W2132728116 @default.
• W2056285965 cites W2143981217 @default.
• W2056285965 cites W26676764 @default.
• W2056285965 cites W310780188 @default.
• W2056285965 cites W4243146380 @default.
• W2056285965 cites W4376848495 @default.
• W2056285965 doi "https://doi.org/10.1021/jp004333u" @default.
• W2056285965 hasPublicationYear "2001" @default.
• W2056285965 type Work @default.
• W2056285965 sameAs 2056285965 @default.
• W2056285965 citedByCount "9" @default.
• W2056285965 countsByYear W20562859652012 @default.
• W2056285965 countsByYear W20562859652015 @default.
• W2056285965 countsByYear W20562859652016 @default.
• W2056285965 crossrefType "journal-article" @default.
• W2056285965 hasAuthorship W2056285965A5005876054 @default.
• W2056285965 hasAuthorship W2056285965A5064176510 @default.
• W2056285965 hasAuthorship W2056285965A5067148156 @default.
• W2056285965 hasConcept C110715899 @default.
• W2056285965 hasConcept C121332964 @default.
• W2056285965 hasConcept C147597530 @default.
• W2056285965 hasConcept C147789679 @default.
• W2056285965 hasConcept C150394285 @default.
• W2056285965 hasConcept C152365726 @default.
• W2056285965 hasConcept C15744967 @default.
• W2056285965 hasConcept C159467904 @default.
• W2056285965 hasConcept C178790620 @default.
• W2056285965 hasConcept C185592680 @default.
• W2056285965 hasConcept C20950531 @default.
• W2056285965 hasConcept C2776029896 @default.
• W2056285965 hasConcept C2780378348 @default.
• W2056285965 hasConcept C32891209 @default.
• W2056285965 hasConcept C32909587 @default.
• W2056285965 hasConcept C62520636 @default.
• W2056285965 hasConcept C63385615 @default.
• W2056285965 hasConcept C77805123 @default.
• W2056285965 hasConcept C8010536 @default.
• W2056285965 hasConceptScore W2056285965C110715899 @default.
• W2056285965 hasConceptScore W2056285965C121332964 @default.
• W2056285965 hasConceptScore W2056285965C147597530 @default.
• W2056285965 hasConceptScore W2056285965C147789679 @default.
• W2056285965 hasConceptScore W2056285965C150394285 @default.
• W2056285965 hasConceptScore W2056285965C152365726 @default.
• W2056285965 hasConceptScore W2056285965C15744967 @default.
• W2056285965 hasConceptScore W2056285965C159467904 @default.
• W2056285965 hasConceptScore W2056285965C178790620 @default.
• W2056285965 hasConceptScore W2056285965C185592680 @default.
• W2056285965 hasConceptScore W2056285965C20950531 @default.
• W2056285965 hasConceptScore W2056285965C2776029896 @default.
• W2056285965 hasConceptScore W2056285965C2780378348 @default.
• W2056285965 hasConceptScore W2056285965C32891209 @default.
• W2056285965 hasConceptScore W2056285965C32909587 @default.
• W2056285965 hasConceptScore W2056285965C62520636 @default.
• W2056285965 hasConceptScore W2056285965C63385615 @default.
• W2056285965 hasConceptScore W2056285965C77805123 @default.
• W2056285965 hasConceptScore W2056285965C8010536 @default.

• next