Ring structures of small ZnO clusters

Amit Jain; Vijay Kumar; Yoshiyuki Kawazoe

doi:10.1016/j.commatsci.2005.06.008

Ring structures of small ZnO clusters

Amit Jain, Vijay Kumar, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

68 Citations (Scopus)

Abstract

We report results of an ab initio study of the atomic structures of small zinc oxide clusters (ZnO)_n n ≤ 6 using ultrasoft pseudopotential method and the generalized gradient approximation for the exchange-correlation energy. We optimize several isomers for each size in order to obtain the lowest energy structures and to understand the growth behavior. In all cases ring type structures are found to be most favorable. For n = 5 and 6, the ring structures are not planar suggesting that the bonding nature in these cluster has some covalent character. Small clusters are found to have small highest-occupied- lowest unoccupied molecular orbital (HOMO-LUMO) gap in contrast to the typical behavior of large gaps for small clusters that tend to decrease towards the bulk value with an increase in size.

Original language	English
Pages (from-to)	258-262
Number of pages	5
Journal	Computational Materials Science
Volume	36
Issue number	1-2
DOIs	https://doi.org/10.1016/j.commatsci.2005.06.008
Publication status	Published - 2006 May

Keywords

Ab initio calculations
Binding energy
Ring structures
Zinc oxide clusters

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10.1016/j.commatsci.2005.06.008

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@article{b892f167b5974522b90bad18c347c365,

title = "Ring structures of small ZnO clusters",

abstract = "We report results of an ab initio study of the atomic structures of small zinc oxide clusters (ZnO)n n ≤ 6 using ultrasoft pseudopotential method and the generalized gradient approximation for the exchange-correlation energy. We optimize several isomers for each size in order to obtain the lowest energy structures and to understand the growth behavior. In all cases ring type structures are found to be most favorable. For n = 5 and 6, the ring structures are not planar suggesting that the bonding nature in these cluster has some covalent character. Small clusters are found to have small highest-occupied- lowest unoccupied molecular orbital (HOMO-LUMO) gap in contrast to the typical behavior of large gaps for small clusters that tend to decrease towards the bulk value with an increase in size.",

keywords = "Ab initio calculations, Binding energy, Ring structures, Zinc oxide clusters",

author = "Amit Jain and Vijay Kumar and Yoshiyuki Kawazoe",

note = "Funding Information: The authors would like to thank the staff of the Center for Computational Materials Science at the Institute for Materials Research, Tohoku University for making the Hitachi SR8000/64 parallel machines available and for their cooperation. A.J. is grateful for the support of the Japan Society for the Promotion of Science. V. K. thankfully acknowledges the kind hospitality at the Institute for Materials Research.",

year = "2006",

month = may,

doi = "10.1016/j.commatsci.2005.06.008",

language = "English",

volume = "36",

pages = "258--262",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier",

number = "1-2",

}

TY - JOUR

T1 - Ring structures of small ZnO clusters

AU - Jain, Amit

AU - Kumar, Vijay

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: The authors would like to thank the staff of the Center for Computational Materials Science at the Institute for Materials Research, Tohoku University for making the Hitachi SR8000/64 parallel machines available and for their cooperation. A.J. is grateful for the support of the Japan Society for the Promotion of Science. V. K. thankfully acknowledges the kind hospitality at the Institute for Materials Research.

PY - 2006/5

Y1 - 2006/5

N2 - We report results of an ab initio study of the atomic structures of small zinc oxide clusters (ZnO)n n ≤ 6 using ultrasoft pseudopotential method and the generalized gradient approximation for the exchange-correlation energy. We optimize several isomers for each size in order to obtain the lowest energy structures and to understand the growth behavior. In all cases ring type structures are found to be most favorable. For n = 5 and 6, the ring structures are not planar suggesting that the bonding nature in these cluster has some covalent character. Small clusters are found to have small highest-occupied- lowest unoccupied molecular orbital (HOMO-LUMO) gap in contrast to the typical behavior of large gaps for small clusters that tend to decrease towards the bulk value with an increase in size.

AB - We report results of an ab initio study of the atomic structures of small zinc oxide clusters (ZnO)n n ≤ 6 using ultrasoft pseudopotential method and the generalized gradient approximation for the exchange-correlation energy. We optimize several isomers for each size in order to obtain the lowest energy structures and to understand the growth behavior. In all cases ring type structures are found to be most favorable. For n = 5 and 6, the ring structures are not planar suggesting that the bonding nature in these cluster has some covalent character. Small clusters are found to have small highest-occupied- lowest unoccupied molecular orbital (HOMO-LUMO) gap in contrast to the typical behavior of large gaps for small clusters that tend to decrease towards the bulk value with an increase in size.

KW - Ab initio calculations

KW - Binding energy

KW - Ring structures

KW - Zinc oxide clusters

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U2 - 10.1016/j.commatsci.2005.06.008

DO - 10.1016/j.commatsci.2005.06.008

M3 - Article

AN - SCOPUS:33645020252

SN - 0927-0256

VL - 36

SP - 258

EP - 262

JO - Computational Materials Science

JF - Computational Materials Science

IS - 1-2

ER -

Ring structures of small ZnO clusters

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Keywords

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