Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight
Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Shandong, Peoples R China.
Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Shandong, Peoples R China.
Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Shandong, Peoples R China.
Henan Normal Univ, Sch Mat Sci & Engn, Xinxiang 453007, Henan, Peoples R China.ORCID iD: 0000-0001-5520-6661
Show others and affiliations
2019 (English)In: NANOMATERIALS, ISSN 2079-4991, Vol. 9, no 10, article id 1420Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
MDPI , 2019. Vol. 9, no 10, article id 1420
Keywords [en]
AlN, low-dimensional material, atomic cluster, electronic structure, HSE06 hybrid functional
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-398018DOI: 10.3390/nano9101420ISI: 000495666800075PubMedID: 31590310OAI: oai:DiVA.org:uu-398018DiVA, id: diva2:1375348
Funder
Swedish Research CouncilSwedish National Infrastructure for Computing (SNIC)Available from: 2019-12-04 Created: 2019-12-04 Last updated: 2019-12-04Bibliographically approved

Open Access in DiVA

fulltext(4369 kB)13 downloads
File information
File name FULLTEXT01.pdfFile size 4369 kBChecksum SHA-512
8f05a757af763a68143b4e6ff633644163c887c58c5fdbbb530b34fe7ec9aa6199cb6a0d64e689b9375f179891aff0b4976b52827d42897967676f66136d39dd
Type fulltextMimetype application/pdf

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Lu, ZhanshengLi, HuAhuja, Rajeev
By organisation
Materials Theory
Materials Chemistry

Search outside of DiVA

GoogleGoogle Scholar
Total: 13 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 12 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf