Theoretical study of metal-encapsulating Si cage clusters: Revealing the nature of their peculiar geometries

Details Theoretical study of metal-encapsulating Si cage clusters: Revealing the nature of their peculiar geometries Theoretical study of metal-encapsulating Si cage clusters: Revealing the nature of their peculiar geometries

2002-08-12

arxiv.org/abs/cond-mat/0208217v1

Physics

Condensed Matter

Materials Science

Presented at the 26-th International Conference on the Physics of Semiconductors (ICPS26) on Aug. 1, 2002 (Edinburgh, UK)

Scientific paper

We present a density-functional (DF) study of structures of Si cage clusters that encapsulate metal atoms. As a prototypical example, the case of WSi$_{n}$ clusters is shown. To obtain the low-energy clusters in efficient and unbiased ways, genetic-like geometry updates have been performed for generating inputs for subsequent local optimizations within DF calculations. Well-defined cages occur for a certain range of $n$. Such cages are modelled as simple 3-polytopes where the numbers of their inner diagonals close to the metal atom are maximized.

Affiliated with

Also associated with

No associations

Rating

Theoretical study of metal-encapsulating Si cage clusters: Revealing the nature of their peculiar geometries does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Theoretical study of metal-encapsulating Si cage clusters: Revealing the nature of their peculiar geometries, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Theoretical study of metal-encapsulating Si cage clusters: Revealing the nature of their peculiar geometries will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-268830