Dresden 2006 – scientific programme

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MA: Magnetismus

MA 20: Poster: Films(1-36) Transp(37-56) Ex.Bias(57-67) Spindyn(68-80) Micromag(81-95) Particle(96-109) Imag.+Surface(110-113) Spinelectr(114-122) Theory+Micromag(123-131) Spinstr+Aniso(132-142) MagMat(143-156) Meas(157,158) MolMag+Kondo(159-162) Postdead(163-)

MA 20.105: Poster

Tuesday, March 28, 2006, 15:15–19:15, P1

Ab-initio calculations on transition metal atom doped silicon clusters — •Sanjeev K. Nayak, Markus E. Gruner, and Peter Entel — Physics Department, University of Duisburg-Essen, Duisburg Campus, 47048 Duisburg, Germany

It has been demonstrated in experiments that transition metals can stabilize silicon clusters with open cage structures where the transition metal atom occupies an endohedral site in the cluster [1]. Theoretical studies predicting the stability for certain symmetric structures suggest that these clusters can act as a building block for silicon nanorods [2]. We perform calculations based on the density functional theory to study the structural and magnetic properties of transition metal atom doped silicon clusters, like Si₁₀Fe and Si₁₂Fe, which are of C_{5 ν} and C_{6 ν} symmetry, respectively. Linear rod structures formed by repetition of Si₁₀Fe and Si₁₂Fe were found to be stable. The magnetic properties of Fe atoms shows different trends for Si₃₀Fe₅ and Si₃₆Fe₅. Similar calculations are performed with other transition metal atoms.

[1] H. Hiura, T. Miyazaki, and T.Kanayama, Phys. Rev. Lett. 86, 1733 (2001).

[2] G. Mpourmpakis, G.E. Froudakis, A.N. Andriotis, and M. Menon, Phys. Rev. B 68, 125407 (2003).