Eur. Phys. J. D 24, 241-244 (2003)
https://doi.org/10.1140/epjd/e2003-00121-x

Electronic properties of transition-metal-atom doped Si cage clusters^*

¹ Advanced Semiconductor Research Center (ASRC) of the National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 4, Tsukuba 305-8568, Japan
² Association of Super-Advanced Electronics Technologies (ASET), AIST Tsukuba Central 4, Tsukuba 305-8568, Japan

Corresponding author: ^a takehide.miyazaki@aist.go.jp

Received: 10 September 2002
Published online: 3 July 2003

Abstract

We present a density-functional study of electronic structures of convex-caged Si clusters doped with transition-metal (TM) atoms. First, we show the reason for their peculiar geometries in terms of interplay among the electron orbitals of Si and TM atoms. Then we describe the potential ability of the clusters to serve as charge sources to other objects such as Si crystal surfaces.