Eur. Phys. J. D 43, 217-220 (2007)
https://doi.org/10.1140/epjd/e2007-00086-8

Relative stability of Si_n and Si_nSc^- clusters in the range n = 14–18

¹ Departamento de Matemáticas y Computación, Universidad de Burgos, Burgos, Spain
² Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, Valladolid, Spain

Corresponding author: ^a mbtorresc@yahoo.es

Received: 24 August 2006
Revised: 6 September 2006
Published online: 24 May 2007

Abstract

We present a first-principles pseudopotential optimization of the lower energy equilibrium structure of Si_nSc^- anions for n=14-18. We find that Si₁₆Sc^- is more stable than its neighbors clusters, in agreement with recent experimental mass spectra. We also optimize the geometry of pure Si_n neutral clusters in the range n=14-18, and compare our results with those from previous first-principles calculations.