FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3105279919> ?p ?o ?g. }

• W3105279919 abstract "A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work, we demonstrate the importance of collective van der Waals dispersion effects beyond the pairwise approximation for organic-inorganic systems on the example of atoms, molecules, and nanostructures adsorbed on metals. We use the recently developed many-body dispersion (MBD) approach in the context of density-functional theory [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012) and Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014)] and assess its ability to correctly describe the binding of adsorbates on metal surfaces. We briefly review the MBD method and highlight its similarities to quantum-chemical approaches to electron correlation in a quasiparticle picture. In particular, we study the binding properties of xenon, 3,4,9,10-perylene-tetracarboxylic acid, and a graphene sheet adsorbed on the Ag(111) surface. Accounting for MBD effects, we are able to describe changes in the anisotropic polarizability tensor, improve the description of adsorbate vibrations, and correctly capture the adsorbate-surface interaction screening. Comparison to other methods and experiment reveals that inclusion of MBD effects improves adsorption energies and geometries, by reducing the overbinding typically found in pairwise additive dispersion-correction approaches." @default.
• W3105279919 created "2020-11-23" @default.
• W3105279919 creator A5016855366 @default.
• W3105279919 creator A5026929463 @default.
• W3105279919 creator A5068030362 @default.
• W3105279919 date "2015-06-22" @default.
• W3105279919 modified "2023-09-25" @default.
• W3105279919 title "Many-body dispersion effects in the binding of adsorbates on metal surfaces" @default.
• W3105279919 cites W1498453928 @default.
• W3105279919 cites W1862221011 @default.
• W3105279919 cites W1969226179 @default.
• W3105279919 cites W1970427543 @default.
• W3105279919 cites W1971803965 @default.
• W3105279919 cites W1972363204 @default.
• W3105279919 cites W1974012118 @default.
• W3105279919 cites W1979040280 @default.
• W3105279919 cites W1981368803 @default.
• W3105279919 cites W1981793726 @default.
• W3105279919 cites W1982595063 @default.
• W3105279919 cites W1984377831 @default.
• W3105279919 cites W1985098665 @default.
• W3105279919 cites W1989391881 @default.
• W3105279919 cites W1991871307 @default.
• W3105279919 cites W1994162619 @default.
• W3105279919 cites W2000536749 @default.
• W3105279919 cites W2003193361 @default.
• W3105279919 cites W2004036108 @default.
• W3105279919 cites W2004309601 @default.
• W3105279919 cites W2016154166 @default.
• W3105279919 cites W2018901593 @default.
• W3105279919 cites W2019214480 @default.
• W3105279919 cites W2019414256 @default.
• W3105279919 cites W2020072134 @default.
• W3105279919 cites W2022536042 @default.
• W3105279919 cites W2023301266 @default.
• W3105279919 cites W2026936385 @default.
• W3105279919 cites W2029509567 @default.
• W3105279919 cites W2030601089 @default.
• W3105279919 cites W2030976617 @default.
• W3105279919 cites W2032975107 @default.
• W3105279919 cites W2033800688 @default.
• W3105279919 cites W2035930650 @default.
• W3105279919 cites W2036113194 @default.
• W3105279919 cites W2042796027 @default.
• W3105279919 cites W2043344676 @default.
• W3105279919 cites W2044100255 @default.
• W3105279919 cites W2044591029 @default.
• W3105279919 cites W2045655403 @default.
• W3105279919 cites W2047906740 @default.
• W3105279919 cites W2048866146 @default.
• W3105279919 cites W2049275650 @default.
• W3105279919 cites W2049484999 @default.
• W3105279919 cites W2051700545 @default.
• W3105279919 cites W2052867835 @default.
• W3105279919 cites W2055363965 @default.
• W3105279919 cites W2055796966 @default.
• W3105279919 cites W2059484495 @default.
• W3105279919 cites W2059570903 @default.
• W3105279919 cites W2059885388 @default.
• W3105279919 cites W2061311518 @default.
• W3105279919 cites W2067715266 @default.
• W3105279919 cites W2074766638 @default.
• W3105279919 cites W2076258130 @default.
• W3105279919 cites W2076509548 @default.
• W3105279919 cites W2077697371 @default.
• W3105279919 cites W2081597101 @default.
• W3105279919 cites W2083222334 @default.
• W3105279919 cites W2085093563 @default.
• W3105279919 cites W2086781268 @default.
• W3105279919 cites W2088380112 @default.
• W3105279919 cites W2091408495 @default.
• W3105279919 cites W2091686724 @default.
• W3105279919 cites W2092157292 @default.
• W3105279919 cites W2092930273 @default.
• W3105279919 cites W2094168340 @default.
• W3105279919 cites W2095297942 @default.
• W3105279919 cites W2095881084 @default.
• W3105279919 cites W2098614082 @default.
• W3105279919 cites W2102914336 @default.
• W3105279919 cites W2116124083 @default.
• W3105279919 cites W2117448081 @default.
• W3105279919 cites W2120145199 @default.
• W3105279919 cites W2140161836 @default.
• W3105279919 cites W2148424525 @default.
• W3105279919 cites W2150345533 @default.
• W3105279919 cites W2158043072 @default.
• W3105279919 cites W2159752439 @default.
• W3105279919 cites W2168065026 @default.
• W3105279919 cites W2230728100 @default.
• W3105279919 cites W2273274576 @default.
• W3105279919 cites W2315379019 @default.
• W3105279919 cites W2328543485 @default.
• W3105279919 cites W2334125171 @default.
• W3105279919 cites W3099389005 @default.
• W3105279919 cites W3100248677 @default.
• W3105279919 cites W3102908335 @default.
• W3105279919 cites W3102994515 @default.
• W3105279919 cites W3104543849 @default.
• W3105279919 cites W3206606417 @default.
• W3105279919 doi "https://doi.org/10.1063/1.4922688" @default.

• next