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Structural Evolutio...
Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics : Atomistic Insight
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- Nie, Xi (author)
- Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Shandong, Peoples R China
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- Qian, Zhao (author)
- Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Shandong, Peoples R China
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- Du, Wenzheng (author)
- Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Shandong, Peoples R China
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- Lu, Zhansheng (author)
- Henan Normal Univ, Sch Mat Sci & Engn, Xinxiang 453007, Henan, Peoples R China
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- Li, Hu (author)
- Univ Manchester, Sch Elect & Elect Engn, Manchester M13 9PL, Lancs, England
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- Ahuja, Rajeev, 1965- (author)
- Uppsala universitet,Materialteori,Condensed Matter Theory Group
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- Liu, Xiangfa (author)
- Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Shandong, Peoples R China
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(creator_code:org_t)
- 2019-10-04
- 2019
- English.
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In: Nanomaterials. - : MDPI. - 2079-4991. ; 9:10
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Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Keyword
- AlN
- low-dimensional material
- atomic cluster
- electronic structure
- HSE06 hybrid functional
Publication and Content Type
- ref (subject category)
- art (subject category)
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