Atomic and electronic structure of the silicon and silicon-metal Si{sub 20}, Si{sub 20}{sup -}, NaSi{sub 20}, KSi{sub 20} nanoparticles

Journal Article · Fri Dec 15 00:00:00 EST 2006 · Semiconductors

DOI:https://doi.org/10.1134/S1063782606120098· OSTI ID:21088625

Pereslavtseva, N S; Kurganskii, S I ^[1]

---

1. Voronezh State University (Russian Federation)

The results of atomic-structure optimization and calculation of the electronic structure of the Si{sub 20}, Si{sub 20}{sup -}, NaSi{sub 20}, and KSi{sub 20} clusters are reported. The PM3 and AM1 semiempirical methods were used in the calculations. It is shown that the Na and K atoms stabilize the fullerene-like silicon structure. The effect of configuration of the clusters on their electronic structure is analyzed.

• OSTI ID: 21088625
• Journal Information: Semiconductors, Vol. 40, Issue 12; Other Information: DOI: 10.1134/S1063782606120098; Copyright (c) 2006 Nauka/Interperiodica; Article Copyright (c) 2006 Pleiades Publishing, Inc; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7826
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ELECTRONIC STRUCTURE
NANOSTRUCTURES
PARTICLES
SILICON OXIDES
SODIUM COMPOUNDS