Structure and electronic property of medium-sized silicon clusters

• Published in: Physica. E, Low-dimensional systems & nanostructures Low-dimensional systems & nanostructures, 2006, Vol.31 (1), p.86-92
• Main Authors: Belkhir, M.A., Mahtout, S., Belabbas, I., Samah, M.
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Density functional theory; Electronic properties; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals; Exact sciences and technology; Molecular dynamics; Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals; Physics; Siesta method; Silicon clusters; Simulated annealing; Structural properties; Structure of solids and liquids; crystallography
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2005.10.004

The lowest energy structures of Si n ( n = 10 – 20 ) clusters are obtained using the first principles pseudopotential simulated annealing within the local density functional approximation (LDA) implemented in SIESTA method. New low-energy structures are obtained for each cluster size. The Si n clusters generally follow a prolate structures for n < 16 and, like spherical structures, with the appearance of an endohedral atom with highly co-ordination starting at n ⩾ 17 . The size dependence of clusters binding energies, and highest-occupied and lowest-unoccupied molecular orbital (HOMO–LUMO) gap are discussed.