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Issue 5, 2019
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Structural growth pattern of neutral and negatively charged yttrium-doped silicon clusters YSin0/− (n=6–20): from linked to encapsulated structures

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Abstract

A global search for the low energy of neutral and anionic doped Si clusters YSin0/− (n = 6–20) was performed using the ABCluster global search technique coupled with a hybrid density functional method (mPW2PLYP). In light of the calculated energies and the measured photoelectron spectroscopy values, the true minima of the most stable structures were confirmed. It is shown that the structural growth pattern of YSin (n = 6–20) is from Y-linked two subcluster structure to a Y-encapsulated structure in Si cages, while that of YSin (n = 6–20) is from substitutional to linked structures, and as the number of Si atoms increases, it evolves toward the encapsulated structure. Superatom YSi20 with a high-symmetry endohedral Ih structure has an ideal thermodynamic stability and chemical reactivity, making it the most suitable building block for novel optical, optoelectronic photosensitive or catalytic nanomaterials.

Graphical abstract: Structural growth pattern of neutral and negatively charged yttrium-doped silicon clusters YSin0/− (n=6–20): from linked to encapsulated structures

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Supplementary files

Article information


Submitted
19 Nov 2018
Accepted
03 Jan 2019
First published
21 Jan 2019

This article is Open Access

RSC Adv., 2019,9, 2731-2739
Article type
Paper

Structural growth pattern of neutral and negatively charged yttrium-doped silicon clusters YSin0/− (n=6–20): from linked to encapsulated structures

Y. Liu, J. Yang, S. Li and L. Cheng, RSC Adv., 2019, 9, 2731
DOI: 10.1039/C8RA09492F

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    [Original citation] - Published by The Royal Society of Chemistry.

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