Structure and stability of hydrogenated carbon atom vacancies in graphene (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Structure and stability of hydrogenated carbon atom vacancies in graphene (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1016/j.carbon.2014.05.018 (literal)

Alternative label

• Casartelli, Marina; Casolo, Simone; Tantardini, Gian Franco; Martinazzo, Rocco (2014)
  Structure and stability of hydrogenated carbon atom vacancies in graphene
  in Carbon
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Casartelli, Marina; Casolo, Simone; Tantardini, Gian Franco; Martinazzo, Rocco (literal)

Pagina inizio

• 165 (literal)

Pagina fine

• 174 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 77 (literal)

Rivista

• Carbon (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 10 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• University of Milan; Consiglio Nazionale delle Ricerche (CNR) (literal)

Titolo

• Structure and stability of hydrogenated carbon atom vacancies in graphene (literal)

Abstract

• Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic first principles calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a single H atom is highly exothermic and barrierless, and binding energies remain substantial for further hydrogenation, with a preference towards structures with the least number of geminal pairs. Thermodynamic analysis shows that defective graphene is extremely sensitive to hydrogenation, with the triply hydrogenated anti-structure prevailing at room temperature and for a wide range of H-2 partial pressures, from similar to 1 bar down to <10(-20) bar. This structure has one unpaired electron and provides a spin-half local magnetic moment contribution to graphene paramagnetism. Comparison of our results with recent transmission electron microscopy, scanning tunneling microscopy and muon-spin-resonance experiments suggest that carbon atom vacancies may actually be hydrogenated to various degrees under varying conditions. (C) 2014 Elsevier Ltd. All rights reserved. (literal)

Prodotto di

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR

• GIANFRANCO TANTARDINI (Persona)
• ROCCO MARTINAZZO (Persona)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• GIANFRANCO TANTARDINI (Persona)
• ROCCO MARTINAZZO (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Carbon (Rivista)