Small nanoclusters of ZnO and ZnS: A density-functional study

A. Alsunaidi

doi:10.1063/1.2776686

Small nanoclusters of ZnO and ZnS: A density-functional study

A. Alsunaidi^*

^*Corresponding author for this work

Department of Physics

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

4 Scopus citations

Abstract

We report the results of a comparative study of the properties of small (ZnO)n and (ZnS)n nanoclusters with 2 ≤ n ≤ 7. Planar rings were found to be the most stable structures for the ZnO. For ZnS, planar rings were found for n = 2,3 and 4 and a non-planar ring for n = 5. The most stable structures for n = 6 was a drum-like and the n = 1 was a chair-like structure. The nucleation energy of the clusters showed that clusters made of hexagons ( n = 3 ) are more stable than other clusters. The HOMO-LUMO gap energy is found to be greater for the smaller cluasters than the bulk value, but highly dependent on the structure.

Original language	English
Title of host publication	NANOTECHNOLOGY AND ITS APPLICATIONS
Subtitle of host publication	First Sharjah International Conference on Nanotechnology and Its Applications
Pages	43-47
Number of pages	5
DOIs	https://doi.org/10.1063/1.2776686
State	Published - 2007

Publication series

Name	AIP Conference Proceedings
Volume	929
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Keywords

Density-functional theory
Nanoparticles
Zinc-oxide
Zinc-sulfide

ASJC Scopus subject areas

General Physics and Astronomy

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10.1063/1.2776686

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title = "Small nanoclusters of ZnO and ZnS: A density-functional study",

abstract = "We report the results of a comparative study of the properties of small (ZnO)n and (ZnS)n nanoclusters with 2 ≤ n ≤ 7. Planar rings were found to be the most stable structures for the ZnO. For ZnS, planar rings were found for n = 2,3 and 4 and a non-planar ring for n = 5. The most stable structures for n = 6 was a drum-like and the n = 1 was a chair-like structure. The nucleation energy of the clusters showed that clusters made of hexagons ( n = 3 ) are more stable than other clusters. The HOMO-LUMO gap energy is found to be greater for the smaller cluasters than the bulk value, but highly dependent on the structure.",

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N2 - We report the results of a comparative study of the properties of small (ZnO)n and (ZnS)n nanoclusters with 2 ≤ n ≤ 7. Planar rings were found to be the most stable structures for the ZnO. For ZnS, planar rings were found for n = 2,3 and 4 and a non-planar ring for n = 5. The most stable structures for n = 6 was a drum-like and the n = 1 was a chair-like structure. The nucleation energy of the clusters showed that clusters made of hexagons ( n = 3 ) are more stable than other clusters. The HOMO-LUMO gap energy is found to be greater for the smaller cluasters than the bulk value, but highly dependent on the structure.

AB - We report the results of a comparative study of the properties of small (ZnO)n and (ZnS)n nanoclusters with 2 ≤ n ≤ 7. Planar rings were found to be the most stable structures for the ZnO. For ZnS, planar rings were found for n = 2,3 and 4 and a non-planar ring for n = 5. The most stable structures for n = 6 was a drum-like and the n = 1 was a chair-like structure. The nucleation energy of the clusters showed that clusters made of hexagons ( n = 3 ) are more stable than other clusters. The HOMO-LUMO gap energy is found to be greater for the smaller cluasters than the bulk value, but highly dependent on the structure.

KW - Density-functional theory

KW - Nanoparticles

KW - Zinc-oxide

KW - Zinc-sulfide

UR - https://www.scopus.com/pages/publications/36749047376

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DO - 10.1063/1.2776686

M3 - Conference contribution

AN - SCOPUS:36749047376

SN - 0735404399

SN - 9780735404397

T3 - AIP Conference Proceedings

SP - 43

EP - 47

BT - NANOTECHNOLOGY AND ITS APPLICATIONS

ER -

Small nanoclusters of ZnO and ZnS: A density-functional study

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