Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties

Data di pubblicazione: 20 Ott 2009

RivistaFonte dati: OPENALEXTipo OpenAlex: articleOpen Access
Autori: Giuseppe Forte, Antonino La Magna, Ioannis Deretzis, R. Pucci

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 ...

Editore
Springer New York
Fonte
Nanoscale research letters
Volume
5
Fascicolo
1
Pagine
158-163
Citazioni
22
ID archivio
ead005b35efacacfd4633f15b90d86f0
Riferimenti
Volume: 5 Issue: 1 Pages: 158