Structural Growths, Electronic and Energetic Properties of FeSin / FeSin+ (n=2- 11) clusters

JUAN PABLO SANCHEZ; VU THI NGAN; ALFREDO SÁNCHEZ DE MERÁS; MINH THO NGUYEN

Barcelona

Congreso; 8th Congress on Electronic Structure: Principles and Applications (ESPA); 2012

Silicon is one of the most applied elements in the semiconductor industries. With the ongoing miniaturization trend of microelectronic components, the electronic devices will soon reach down to the size of atomic clusters. However, bare silicon clusters cannot be directly used in applications since they are chemically reactive due to the tendency to form compact structures. It is conjectured that properly doping silicon clusters with metal atoms could overcome this deficiency and open a whole new way of possibilities to generate high-symmetry stable clusters.[1] Recently, the combination between experimental and theoretical studies let Ngan et al.[2] be able to reveal the behavior of V and Cu on the structures of Si clusters. A thorough understanding on behavior of transition metals on structures and properties of silicon clusters requires more studies. In this work, we present the growth, electronic properties and stability of the series of the neutral and cationic iron-doped silicon clusters FeSin / FeSin+ (n=2~11) using density functional theory (DFT) approach at different levels with a focus on B3P86/6-311+G(d) due to its better performance in the treatment of metal-doped clusters [3]. Deep understanding of transition metals’ effects on characteristics of silicon clusters would guide further experimental works on nano-assemblies. References[1] Claes, P.; Janssens, E.; Ngan, V. T.; Gruene, P.; Lyon, J. T.; Harding, D. J.; Fielicke, A.; Nguyen, M. T.; Lievens, P., PhysRev Lett 2011, 107 (17), 173401.[2] Ngan, V. T.; Gruene, P.; Claes, P.; Janssens, E.; Fielicke, A.; Nguyen, M. T.; Lievens, P., J Am Chem Soc 2010, 132 (44),15589-15602.[3] Internal Report by Ngan, V. T.; Nguyen, M. T. Department of Chemistry, University of Leuven, Belgium