Growth and magic behavior of metal encapsulated silicon clusters

Hiroaki Kawamura; Vijay Kumar; Yoshiyuki Kawazoe

doi:10.2320/matertrans.45.1429

Growth and magic behavior of metal encapsulated silicon clusters

Hiroaki Kawamura, Vijay Kumar, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

Metal encapsulated silicon clusters M@Si_n (M = Ti and Cr and n = 8-16) have been studied using ab-init ultrasoft pseudopotential method. Several structures for each cluster have been optimized to obtain the lowest energy isomers. Our results show that cage strucntures begin to form at the size of n = 12 for Cr@Si_n and 13 for Ti@Si_n. For Ti@Si_n our results are in excellent agreement with the available experimental results. In smaller size, metal doped silicon clusters have basket structures to be of the lowest energy. The bonding nature in these clusters is discussed from the electronic charge distribution.

Original language	English
Pages (from-to)	1429-1432
Number of pages	4
Journal	Materials Transactions
Volume	45
Issue number	5
DOIs	https://doi.org/10.2320/matertrans.45.1429
Publication status	Published - 2004 May

Keywords

Cage and basket structures
Clusters of silicon
Doped
Total energy calculations

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10.2320/matertrans.45.1429

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abstract = "Metal encapsulated silicon clusters M@Sin (M = Ti and Cr and n = 8-16) have been studied using ab-init ultrasoft pseudopotential method. Several structures for each cluster have been optimized to obtain the lowest energy isomers. Our results show that cage strucntures begin to form at the size of n = 12 for Cr@Sin and 13 for Ti@Sin. For Ti@Sin our results are in excellent agreement with the available experimental results. In smaller size, metal doped silicon clusters have basket structures to be of the lowest energy. The bonding nature in these clusters is discussed from the electronic charge distribution.",

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author = "Hiroaki Kawamura and Vijay Kumar and Yoshiyuki Kawazoe",

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AU - Kawamura, Hiroaki

AU - Kumar, Vijay

AU - Kawazoe, Yoshiyuki

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N2 - Metal encapsulated silicon clusters M@Sin (M = Ti and Cr and n = 8-16) have been studied using ab-init ultrasoft pseudopotential method. Several structures for each cluster have been optimized to obtain the lowest energy isomers. Our results show that cage strucntures begin to form at the size of n = 12 for Cr@Sin and 13 for Ti@Sin. For Ti@Sin our results are in excellent agreement with the available experimental results. In smaller size, metal doped silicon clusters have basket structures to be of the lowest energy. The bonding nature in these clusters is discussed from the electronic charge distribution.

AB - Metal encapsulated silicon clusters M@Sin (M = Ti and Cr and n = 8-16) have been studied using ab-init ultrasoft pseudopotential method. Several structures for each cluster have been optimized to obtain the lowest energy isomers. Our results show that cage strucntures begin to form at the size of n = 12 for Cr@Sin and 13 for Ti@Sin. For Ti@Sin our results are in excellent agreement with the available experimental results. In smaller size, metal doped silicon clusters have basket structures to be of the lowest energy. The bonding nature in these clusters is discussed from the electronic charge distribution.

KW - Cage and basket structures

KW - Clusters of silicon

KW - Doped

KW - Total energy calculations

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Growth and magic behavior of metal encapsulated silicon clusters

Abstract

Keywords

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