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Open AccessArticle

Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight

by Xi Nie 1,†, Zhao Qian 1,*,†, Wenzheng Du 1, Zhansheng Lu 2, Hu Li 3, Rajeev Ahuja 4 and Xiangfa Liu 1
1
Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Materials Science and Engineering, Shandong University, Jinan 250061, China
2
School of Materials Science and Engineering, Henan Normal University, Xinxiang 453007, China
3
School of Electrical and Electronic Engineering, University of Manchester, Manchester M139PL, UK
4
Condensed Matter Theory Group, Department of Physics and Astronomy, Ångström Laboratory, Uppsala University, 75120 Uppsala, Sweden
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Nanomaterials 2019, 9(10), 1420; https://doi.org/10.3390/nano9101420
Received: 1 September 2019 / Revised: 26 September 2019 / Accepted: 2 October 2019 / Published: 4 October 2019
(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)
A theoretical insight into the structural evolution of AlN atomic clusters and the chemisorption of several common alloying elements on a large cluster has been performed in the framework of state-of-the-art density functional theory calculations. We report the findings that the longitudinal growth takes precedence during the early stage of structural evolution of small AlN clusters, when the longitudinal dimension becomes stable, the AlN cluster proceeds with cross-growth and blossoms into the large-size Al60N60. Upon the growth of clusters, the structures tend to become well-knit gradually. As for the evolution of electronic structures of AlN clusters through the HSE06 calculations, the density of states curves become more and more nondiscrete with the atomic structures evolving from small to large size and tend to resemble that of the Wurtzite AlN. The chemisorption characteristics of the large Al60N60 cluster towards different elements such as Al, N, Fe and Cu are also theoretically unveiled, in which it is interestingly found that the N and Cu atoms are likely to be adsorbed similarly at the growth edge position of the Al60N60 cluster and the density of states curves of these two chemisorption systems near the Fermi level also show some interesting similarities. View Full-Text
Keywords: AlN; low-dimensional material; atomic cluster; electronic structure; HSE06 hybrid functional AlN; low-dimensional material; atomic cluster; electronic structure; HSE06 hybrid functional
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Nie, X.; Qian, Z.; Du, W.; Lu, Z.; Li, H.; Ahuja, R.; Liu, X. Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight. Nanomaterials 2019, 9, 1420.

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