FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2028384368> ?p ?o ?g. }

• W2028384368 endingPage "053012" @default.
• W2028384368 startingPage "053012" @default.
• W2028384368 abstract "We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special attention to the electronic and magnetic properties of these substitutional impurities and find that they can be fully understood using a simple model based on the hybridization between the states of the metal atom, particularly the d shell, and the defect levels associated with an unreconstructed D3h carbon vacancy. We identify three different regimes associated with the occupation of different carbon–metal hybridized electronic levels: (i) bonding states are completely filled for Sc and Ti, and these impurities are non-magnetic; (ii) the non-bonding d shell is partially occupied for V, Cr and Mn and, correspondingly, these impurities present large and localized spin moments; (iii) antibonding states with increasing carbon character are progressively filled for Co, Ni, the noble metals and Zn. The spin moments of these impurities oscillate between 0 and 1μB and are increasingly delocalized. The substitutional Zn suffers a Jahn–Teller-like distortion from the C3v symmetry and, as a consequence, has a zero spin moment. Fe occupies a distinct position at the border between regimes (ii) and (iii) and shows a more complex behavior: while it is non-magnetic at the level of generalized gradient approximation (GGA) calculations, its spin moment can be switched on using GGA+U calculations with moderate values of the U parameter." @default.
• W2028384368 created "2016-06-24" @default.
• W2028384368 creator A5036356603 @default.
• W2028384368 creator A5054274213 @default.
• W2028384368 creator A5082661877 @default.
• W2028384368 date "2010-05-07" @default.
• W2028384368 modified "2023-09-27" @default.
• W2028384368 title "First-principles study of substitutional metal impurities in graphene: structural, electronic and magnetic properties" @default.
• W2028384368 cites W158267772 @default.
• W2028384368 cites W1966590909 @default.
• W2028384368 cites W1967862924 @default.
• W2028384368 cites W1968962150 @default.
• W2028384368 cites W1974126270 @default.
• W2028384368 cites W1976157202 @default.
• W2028384368 cites W1978619733 @default.
• W2028384368 cites W1981368803 @default.
• W2028384368 cites W1982840202 @default.
• W2028384368 cites W1986731219 @default.
• W2028384368 cites W1986980084 @default.
• W2028384368 cites W1993265514 @default.
• W2028384368 cites W2001230556 @default.
• W2028384368 cites W2002712185 @default.
• W2028384368 cites W2007397865 @default.
• W2028384368 cites W2014935324 @default.
• W2028384368 cites W2017128337 @default.
• W2028384368 cites W2020868140 @default.
• W2028384368 cites W2030582590 @default.
• W2028384368 cites W2030628997 @default.
• W2028384368 cites W2036113194 @default.
• W2028384368 cites W2043603313 @default.
• W2028384368 cites W2045596260 @default.
• W2028384368 cites W2047709141 @default.
• W2028384368 cites W2052036621 @default.
• W2028384368 cites W2055193423 @default.
• W2028384368 cites W2062401686 @default.
• W2028384368 cites W2063840968 @default.
• W2028384368 cites W2068824512 @default.
• W2028384368 cites W2071271283 @default.
• W2028384368 cites W2074730440 @default.
• W2028384368 cites W2075385768 @default.
• W2028384368 cites W2077878554 @default.
• W2028384368 cites W2079105963 @default.
• W2028384368 cites W2083222334 @default.
• W2028384368 cites W2083642881 @default.
• W2028384368 cites W2091932807 @default.
• W2028384368 cites W2105685140 @default.
• W2028384368 cites W2122704104 @default.
• W2028384368 cites W2125284466 @default.
• W2028384368 cites W2141260394 @default.
• W2028384368 cites W2141560930 @default.
• W2028384368 cites W2141704677 @default.
• W2028384368 cites W2151221578 @default.
• W2028384368 cites W2166929089 @default.
• W2028384368 cites W3098793606 @default.
• W2028384368 cites W3100815330 @default.
• W2028384368 cites W4247973484 @default.
• W2028384368 doi "https://doi.org/10.1088/1367-2630/12/5/053012" @default.
• W2028384368 hasPublicationYear "2010" @default.
• W2028384368 type Work @default.
• W2028384368 sameAs 2028384368 @default.
• W2028384368 citedByCount "199" @default.
• W2028384368 countsByYear W20283843682012 @default.
• W2028384368 countsByYear W20283843682013 @default.
• W2028384368 countsByYear W20283843682014 @default.
• W2028384368 countsByYear W20283843682015 @default.
• W2028384368 countsByYear W20283843682016 @default.
• W2028384368 countsByYear W20283843682017 @default.
• W2028384368 countsByYear W20283843682018 @default.
• W2028384368 countsByYear W20283843682019 @default.
• W2028384368 countsByYear W20283843682020 @default.
• W2028384368 countsByYear W20283843682021 @default.
• W2028384368 countsByYear W20283843682022 @default.
• W2028384368 countsByYear W20283843682023 @default.
• W2028384368 crossrefType "journal-article" @default.
• W2028384368 hasAuthorship W2028384368A5036356603 @default.
• W2028384368 hasAuthorship W2028384368A5054274213 @default.
• W2028384368 hasAuthorship W2028384368A5082661877 @default.
• W2028384368 hasBestOaLocation W20283843681 @default.
• W2028384368 hasConcept C114221277 @default.
• W2028384368 hasConcept C121332964 @default.
• W2028384368 hasConcept C149635348 @default.
• W2028384368 hasConcept C170543821 @default.
• W2028384368 hasConcept C184779094 @default.
• W2028384368 hasConcept C26873012 @default.
• W2028384368 hasConcept C30080830 @default.
• W2028384368 hasConcept C41008148 @default.
• W2028384368 hasConcept C42704618 @default.
• W2028384368 hasConcept C54553102 @default.
• W2028384368 hasConcept C58312451 @default.
• W2028384368 hasConcept C62520636 @default.
• W2028384368 hasConcept C70050531 @default.
• W2028384368 hasConcept C71987851 @default.
• W2028384368 hasConcept C86025842 @default.
• W2028384368 hasConcept C97355855 @default.
• W2028384368 hasConceptScore W2028384368C114221277 @default.
• W2028384368 hasConceptScore W2028384368C121332964 @default.
• W2028384368 hasConceptScore W2028384368C149635348 @default.
• W2028384368 hasConceptScore W2028384368C170543821 @default.

• next