Lowest-energy cage structures of medium-sized (ZnO)                         n                          clusters with n = 15-24

Lingli Tang; Linwei Sai; Jijun Zhao; Ruifeng Qiu

doi:10.1063/1.4906635

Lowest-energy cage structures of medium-sized (ZnO) _n clusters with n = 15-24

Lingli Tang
, Linwei Sai
, Jijun Zhao^*
, Ruifeng Qiu

^*Corresponding author for this work

Dalian University of Technology

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

1 Scopus citations

Abstract

Fullerene-like cage structures of medium-sized (ZnO) _n clusters with n = 15-24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO) _n (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.

Original language	English
Title of host publication	Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
Editors	Theodore E. Simos, Theodore E. Simos, George Maroulis, Theodore E. Simos, Theodore E. Simos
Publisher	American Institute of Physics Inc.
Pages	97-101
Number of pages	5
ISBN (Electronic)	9780735412828
DOIs	https://doi.org/10.1063/1.4906635
State	Published - 2015
Externally published	Yes
Event	International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 - Psalidi, Kos, Greece Duration: 3 Oct 2010 → 8 Oct 2010

Publication series

Name	AIP Conference Proceedings
Volume	1642
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
Country/Territory	Greece
City	Psalidi, Kos
Period	3/10/10 → 8/10/10

Keywords

ZnO clusters
cage structures
lowest-energy structures

Access to Document

10.1063/1.4906635

Cite this

Tang, L., Sai, L., Zhao, J., & Qiu, R. (2015). Lowest-energy cage structures of medium-sized (ZnO) _n clusters with n = 15-24 In T. E. Simos, T. E. Simos, G. Maroulis, T. E. Simos, & T. E. Simos (Eds.), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 (pp. 97-101). Article 4906635 (AIP Conference Proceedings; Vol. 1642). American Institute of Physics Inc.. https://doi.org/10.1063/1.4906635

Tang, Lingli ; Sai, Linwei ; Zhao, Jijun et al. / Lowest-energy cage structures of medium-sized (ZnO) _n clusters with n = 15-24 Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. editor / Theodore E. Simos ; Theodore E. Simos ; George Maroulis ; Theodore E. Simos ; Theodore E. Simos. American Institute of Physics Inc., 2015. pp. 97-101 (AIP Conference Proceedings).

@inproceedings{ce726c40db2d4934904105e7d0d6c22c,

title = " Lowest-energy cage structures of medium-sized (ZnO) n clusters with n = 15-24 ",

abstract = " Fullerene-like cage structures of medium-sized (ZnO) n clusters with n = 15-24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO) n (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.",

keywords = "ZnO clusters, cage structures, lowest-energy structures",

author = "Lingli Tang and Linwei Sai and Jijun Zhao and Ruifeng Qiu",

note = "Publisher Copyright: {\textcopyright} 2015 AIP Publishing LLC.; International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 ; Conference date: 03-10-2010 Through 08-10-2010",

year = "2015",

doi = "10.1063/1.4906635",

language = "英语",

series = "AIP Conference Proceedings",

publisher = "American Institute of Physics Inc.",

pages = "97--101",

editor = "Simos, \{Theodore E.\} and Simos, \{Theodore E.\} and George Maroulis and Simos, \{Theodore E.\} and Simos, \{Theodore E.\}",

booktitle = "Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010",

}

Tang, L, Sai, L, Zhao, J & Qiu, R 2015, Lowest-energy cage structures of medium-sized (ZnO) _n clusters with n = 15-24 in TE Simos, TE Simos, G Maroulis, TE Simos & TE Simos (eds), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010., 4906635, AIP Conference Proceedings, vol. 1642, American Institute of Physics Inc., pp. 97-101, International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010, Psalidi, Kos, Greece, 3/10/10. https://doi.org/10.1063/1.4906635

Lowest-energy cage structures of medium-sized (ZnO) _n clusters with n = 15-24 . / Tang, Lingli; Sai, Linwei; Zhao, Jijun et al.
Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. ed. / Theodore E. Simos; Theodore E. Simos; George Maroulis; Theodore E. Simos; Theodore E. Simos. American Institute of Physics Inc., 2015. p. 97-101 4906635 (AIP Conference Proceedings; Vol. 1642).

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

TY - GEN

T1 - Lowest-energy cage structures of medium-sized (ZnO) n clusters with n = 15-24

AU - Tang, Lingli

AU - Sai, Linwei

AU - Zhao, Jijun

AU - Qiu, Ruifeng

PY - 2015

Y1 - 2015

N2 - Fullerene-like cage structures of medium-sized (ZnO) n clusters with n = 15-24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO) n (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.

AB - Fullerene-like cage structures of medium-sized (ZnO) n clusters with n = 15-24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO) n (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.

KW - ZnO clusters

KW - cage structures

KW - lowest-energy structures

UR - https://www.scopus.com/pages/publications/85063826040

U2 - 10.1063/1.4906635

DO - 10.1063/1.4906635

M3 - 会议稿件

AN - SCOPUS:85063826040

T3 - AIP Conference Proceedings

SP - 97

EP - 101

BT - Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010

A2 - Simos, Theodore E.

A2 - Maroulis, George

A2 - Simos, Theodore E.

PB - American Institute of Physics Inc.

T2 - International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010

Y2 - 3 October 2010 through 8 October 2010

ER -

Tang L, Sai L, Zhao J, Qiu R. Lowest-energy cage structures of medium-sized (ZnO) _n clusters with n = 15-24 In Simos TE, Simos TE, Maroulis G, Simos TE, Simos TE, editors, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. American Institute of Physics Inc. 2015. p. 97-101. 4906635. (AIP Conference Proceedings). doi: 10.1063/1.4906635