Si(111)2 × 1 surface isomers: DFT investigations on stability and doping effects (Articolo in rivista)

Type

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

Label

• Si(111)2 × 1 surface isomers: DFT investigations on stability and doping effects (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.susc.2013.11.006 (literal)

Alternative label

• Violante C.; Chiodo L.; Mosca Conte A.; Bechstedt F.; Pulci O. (2014)
  Si(111)2 × 1 surface isomers: DFT investigations on stability and doping effects
  in Surface science
  (literal)

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

• Violante C.; Chiodo L.; Mosca Conte A.; Bechstedt F.; Pulci O. (literal)

Pagina inizio

• 123 (literal)

Pagina fine

• 127 (literal)

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

• http://www.scopus.com/inward/record.url?eid=2-s2.0-84891788946&partnerID=q2rCbXpz (literal)

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

• 621 (literal)

Rivista

• Surface science (Rivista)

Note

• Scopu (literal)

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

• ETSF, MIFP, Università di Roma Tor Vergata, Via della Ricerca Scientifica 1, I-00133 Rome, Italy; ETSF, Center for Life Nano Science -Sapienza, Istituto Italiano di Tecnologia, Viale Regina Elena 291, I-00161 Rome, Italy; ETSF, IFTO, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany; NAST, Istituto di Struttura della Materia, Consiglio Nazionale Delle Ricerche, Via del Fosso del Cavaliere 100, I-00133 Rome, Italy (literal)

Titolo

• Si(111)2 × 1 surface isomers: DFT investigations on stability and doping effects (literal)

Abstract

• The relative energy stability between Si(111)2 × 1 positive and negative buckling is still a puzzle. Both isomers possess comparable energies in Density Functional Theory (DFT) calculations and, hence, should occur with the same probability. This is in contrast to experimental findings, which show that the positive buckling is the observed structure at low and room temperature. Here we investigate the role of the exchange-correlation (xc) approximation in DFT functionals. We find that the particular choice of the xc functional does not change the relative stability between the Si(111)2 × 1 isomers. Moreover, we investigate the effect of donor atoms on ground-state and optical properties of both isomers, highlighting the differences with respect to the undoped case for several possible positions of the phosphorus (P) donor atoms. Considering the most stable position of P, relative stability between the isomers is not strongly affected by doping whereas geometric parameters are different with respect to the no doping case. The optical response bears some resemblance with the undoped case but the intensity of reflectance anisotropy peak is decreased for both isomers. © 2013 Elsevier B.V. (literal)

Prodotto di

• Institute of structure of matter (ISM) (Istituto)
• Microscopia a Scansione a Sonda Locale su sistemi nanostrutturati e materiali biologici (MD.P06.006.001) (Modulo)

Autore CNR

• OLIVIA PULCI (Unità di personale esterno)

Insieme di parole chiave

• Keywords of "Si(111)2 × 1 surface isomers: DFT investigations on stability and doping effects" (Insieme di parole chiave)

Incoming links:

Prodotto

• Institute of structure of matter (ISM) (Istituto)
• Microscopia a Scansione a Sonda Locale su sistemi nanostrutturati e materiali biologici (MD.P06.006.001) (Modulo)

Autore CNR di

• OLIVIA PULCI (Unità di personale esterno)

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

• Surface science (Rivista)

Insieme di parole chiave di

• Keywords of "Si(111)2 × 1 surface isomers: DFT investigations on stability and doping effects" (Insieme di parole chiave)