Matches in SemOpenAlex for { <https://semopenalex.org/work/W2950894292> ?p ?o ?g. }
- W2950894292 endingPage "3701" @default.
- W2950894292 startingPage "3695" @default.
- W2950894292 abstract "M@Au12 cage molecules (M = transition element from group 6) are interesting clusters with high-symmetric structure and significant stability. As the heavier homologue of W is (106)Sg, it is interesting to pinpoint whether the Sg@Au12 cluster is also stable. Geometric and electronic structures and bonding of various Sg@Au12 isomers were investigated with density functional theory (PW91, PBE, B3LYP) and wave function theory (MP2, CCSD(T)) approaches. The lowest-energy isomer of Sg@Au12 has icosahedral symmetry with significant Sg(6d)-Au(6s) covalent-metallic interaction and is comparable to the lighter homologues (M = Mo, W), with similar binding energy, although Sg follows (as a rare case) the textbook rule ns below (n - 1)d. The 12 6s valence electrons from Au12 and the six 7s6d ones from Sg can be viewed as an 18e system below and above the interacting Au 5d band, forming nine delocalized multicenter bond pairs with a high stability of ∼0.8 eV of bond energy per each of the 12 Sg-Au contacts. Different prescriptions (orbital, multipole-deformation, charge-partition, and X-ray-spectroscopy based ones) assign ambiguous atomic charges to the centric and peripheral atoms; atomic core-level energy shifts correspond to some negative charge shift to the gold periphery, more so for Cr@Au12 than for Sg@Au12 or Au@Au12." @default.
- W2950894292 created "2019-06-27" @default.
- W2950894292 creator A5009697850 @default.
- W2950894292 creator A5027835055 @default.
- W2950894292 creator A5080584092 @default.
- W2950894292 date "2015-03-23" @default.
- W2950894292 modified "2023-09-26" @default.
- W2950894292 title "An 18-Electron System Containing a Superheavy Element: Theoretical Studies of Sg@Au<sub>12</sub>" @default.
- W2950894292 cites W1557728413 @default.
- W2950894292 cites W1575939950 @default.
- W2950894292 cites W1584114617 @default.
- W2950894292 cites W1621798326 @default.
- W2950894292 cites W1972877074 @default.
- W2950894292 cites W1981368803 @default.
- W2950894292 cites W1984450827 @default.
- W2950894292 cites W1984623545 @default.
- W2950894292 cites W1985683065 @default.
- W2950894292 cites W1988199938 @default.
- W2950894292 cites W1994010108 @default.
- W2950894292 cites W1997624855 @default.
- W2950894292 cites W2009606993 @default.
- W2950894292 cites W2023384790 @default.
- W2950894292 cites W2029610159 @default.
- W2950894292 cites W2036772993 @default.
- W2950894292 cites W2038767330 @default.
- W2950894292 cites W2040778113 @default.
- W2950894292 cites W2042406144 @default.
- W2950894292 cites W2043740651 @default.
- W2950894292 cites W2064453892 @default.
- W2950894292 cites W2070247802 @default.
- W2950894292 cites W2077637557 @default.
- W2950894292 cites W2082114678 @default.
- W2950894292 cites W2085966856 @default.
- W2950894292 cites W2086791656 @default.
- W2950894292 cites W2087812007 @default.
- W2950894292 cites W2088036697 @default.
- W2950894292 cites W2095163493 @default.
- W2950894292 cites W2103191961 @default.
- W2950894292 cites W2109314832 @default.
- W2950894292 cites W2111444101 @default.
- W2950894292 cites W2116767633 @default.
- W2950894292 cites W2123218527 @default.
- W2950894292 cites W2124235275 @default.
- W2950894292 cites W2125985071 @default.
- W2950894292 cites W2132525235 @default.
- W2950894292 cites W2135261637 @default.
- W2950894292 cites W2144596014 @default.
- W2950894292 cites W2150345533 @default.
- W2950894292 cites W2151220474 @default.
- W2950894292 cites W2153748697 @default.
- W2950894292 cites W2160923526 @default.
- W2950894292 cites W2249725429 @default.
- W2950894292 cites W2266486540 @default.
- W2950894292 cites W2316078558 @default.
- W2950894292 cites W2330132206 @default.
- W2950894292 cites W2766721135 @default.
- W2950894292 cites W2886463382 @default.
- W2950894292 cites W4212901942 @default.
- W2950894292 cites W4252202414 @default.
- W2950894292 cites W4253433717 @default.
- W2950894292 cites W4255389013 @default.
- W2950894292 cites W4300583674 @default.
- W2950894292 doi "https://doi.org/10.1021/acs.inorgchem.5b00356" @default.
- W2950894292 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25797788" @default.
- W2950894292 hasPublicationYear "2015" @default.
- W2950894292 type Work @default.
- W2950894292 sameAs 2950894292 @default.
- W2950894292 citedByCount "41" @default.
- W2950894292 countsByYear W29508942922015 @default.
- W2950894292 countsByYear W29508942922016 @default.
- W2950894292 countsByYear W29508942922017 @default.
- W2950894292 countsByYear W29508942922018 @default.
- W2950894292 countsByYear W29508942922019 @default.
- W2950894292 countsByYear W29508942922020 @default.
- W2950894292 countsByYear W29508942922021 @default.
- W2950894292 countsByYear W29508942922022 @default.
- W2950894292 countsByYear W29508942922023 @default.
- W2950894292 crossrefType "journal-article" @default.
- W2950894292 hasAuthorship W2950894292A5009697850 @default.
- W2950894292 hasAuthorship W2950894292A5027835055 @default.
- W2950894292 hasAuthorship W2950894292A5080584092 @default.
- W2950894292 hasConcept C106773901 @default.
- W2950894292 hasConcept C113709186 @default.
- W2950894292 hasConcept C121332964 @default.
- W2950894292 hasConcept C147120987 @default.
- W2950894292 hasConcept C147597530 @default.
- W2950894292 hasConcept C152365726 @default.
- W2950894292 hasConcept C161790260 @default.
- W2950894292 hasConcept C164866538 @default.
- W2950894292 hasConcept C168900304 @default.
- W2950894292 hasConcept C178790620 @default.
- W2950894292 hasConcept C184779094 @default.
- W2950894292 hasConcept C185592680 @default.
- W2950894292 hasConcept C199360897 @default.
- W2950894292 hasConcept C38649801 @default.
- W2950894292 hasConcept C41008148 @default.
- W2950894292 hasConcept C55493867 @default.
- W2950894292 hasConcept C62520636 @default.