In:
Nanoscale, Royal Society of Chemistry (RSC), Vol. 15, No. 24 ( 2023), p. 10430-10436
Abstract:
An icosahedral B 12 cage is a basic building block of various boron allotropes, and it also plays a vital role in augmenting the stability of fullerene-like boron nanoclusters. However, the evolution of compact core–shell structures is still a puzzle. Using a genetic algorithm combined with density functional theory calculations, we have performed a global search for the lowest-energy structures of B n clusters with n = 52–64, which reveals that bilayer and core–shell motifs frequently alternate as the ground state. Their structural stability is assessed, and the competition mechanism between various patterns is also elucidated. More interestingly, an unprecedented icosahedral B 12 -core half-covered structure is identified at B 58 , which bridges the gap between the smallest core–shell B 4 @B 42 and the complete core–shell B 12 @B 84 cluster. Our findings provide valuable insights into the bonding pattern and growth behavior of medium-sized boron clusters, which facilitate the experimental synthesis of boron nanostructures.
Type of Medium:
Online Resource
ISSN:
2040-3364
,
2040-3372
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2023
detail.hit.zdb_id:
2515664-0
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