Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties (Articolo in rivista)

Type

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

Label

• Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties (Articolo in rivista) (literal)

Anno

• 2010-01-01T00:00:00+01:00 (literal)

Alternative label

• Forte G, La Magna A, Deretzis I, Pucci R (2010)
  Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties
  in Nanoscale research letters (Print)
  (literal)

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

• Forte G, La Magna A, Deretzis I, Pucci R (literal)

Pagina inizio

• 158 (literal)

Pagina fine

• 163 (literal)

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

• 5 (literal)

Rivista

• Nanoscale research letters (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• 1. Univ Catania, Fac Farm, Dipartimento Sci Chim, I-95126 Catania, Italy 2. CNR IMM, I-95121 Catania, Italy 3. Univ Catania, Scuola Super, I-95123 Catania, Italy 4. Univ Catania, Dipartimento Fis & Astron, I-95123 Catania, Italy (literal)

Titolo

• Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties (literal)

Abstract

• Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings have been studied by means of first principles calculations based on the generalized-gradient approximation of the density functional theory. Moreover, a semiempirical tight-binding model has been appropriately calibrated for transport calculations on these clusters. Results show that the pure boron clusters are topologically planar and characterized by (3c-2e) bonds, which can explain, together with the aromaticity (estimated by means of NICS), the remarkable cohesive energy values obtained. Such feature makes these systems competitive with the most stable boron clusters to date. The energy gap values indicate that these clusters possess a semiconducting character, while when the larger system is considered, zero-values of the density of states are found exclusively within the HOMO-LUMO gap. Electron transport calculations within the Landauer formalism confirm these indications, showing semiconductor-like low bias differential conductance for these structures. Differences and similarities with carbon clusters are highlighted in the discussion. (literal)

Prodotto di

• modelli e metodi numerici per la micro e nano elettronica (MD.P05.005.002) (Modulo)
• Institute for microelectronics and microsystems (IMM) (Istituto)

Autore CNR

• IOANNIS DERETZIS (Persona)
• ANTONINO LA MAGNA (Persona)

Incoming links:

Autore CNR di

• ANTONINO LA MAGNA (Persona)
• IOANNIS DERETZIS (Persona)

Prodotto

• Institute for microelectronics and microsystems (IMM) (Istituto)
• modelli e metodi numerici per la micro e nano elettronica (MD.P05.005.002) (Modulo)

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

• Nanoscale research letters (Rivista)