The structures of (MgO)(3n) (2 <= n <= 10) clusters are studied using density functional theory (DFT). The starting structures are generated from empirical genetic algorithm simulations. The lowest-energy structures of (MgO)(3n) are then obtained from a number of structural isomers by using DFT optimization. It is found that when n <= 5 hexagonal tube is the most stable structure, and when n >= 6 (except 7) the rocksaltlike structure is favored, which is the same as that of the bulk. The n = 7 is an interesting case, where the structure again is the hexagonal tube as the most stable structure. However, from the second order difference of the average atomization energy, we find that the n = 7 case is thermodynamically unstable with respect to disproportionation to the smaller and larger clusters. The result may be the reason that it is not observed in the experiment. Therefore, we can conclude that the geometry transition really takes place at n = 6. The rocksalt is the most stable structure for a large range of n numbers, from the (MgO)(3x6) cluster to bulk magnesium oxide. The result is different from Wilson's previous prediction because of the use of the ionic potential. (C) 2008 American Institute of Physics.
Beschreibung
ISI Web of Knowledge [v.4.7] - Web of Science Full Record
%0 Journal Article
%1 Dong2008
%A Dong, Ruibin
%A Chen, Xiaoshuang
%A Wang, Xiaofang
%A Lu, Wei
%C CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
%D 2008
%I AMER INST PHYSICS
%J Journal of Chemical Physics
%K MgO hexagonal
%N 4
%R 10.1063/1.2956508
%T Structural transition of hexagonal tube to rocksalt for (MgO)(3n), 2 <= n <= 10
%V 129
%X The structures of (MgO)(3n) (2 <= n <= 10) clusters are studied using density functional theory (DFT). The starting structures are generated from empirical genetic algorithm simulations. The lowest-energy structures of (MgO)(3n) are then obtained from a number of structural isomers by using DFT optimization. It is found that when n <= 5 hexagonal tube is the most stable structure, and when n >= 6 (except 7) the rocksaltlike structure is favored, which is the same as that of the bulk. The n = 7 is an interesting case, where the structure again is the hexagonal tube as the most stable structure. However, from the second order difference of the average atomization energy, we find that the n = 7 case is thermodynamically unstable with respect to disproportionation to the smaller and larger clusters. The result may be the reason that it is not observed in the experiment. Therefore, we can conclude that the geometry transition really takes place at n = 6. The rocksalt is the most stable structure for a large range of n numbers, from the (MgO)(3x6) cluster to bulk magnesium oxide. The result is different from Wilson's previous prediction because of the use of the ionic potential. (C) 2008 American Institute of Physics.
@article{Dong2008,
abstract = {The structures of (MgO)(3n) (2 <= n <= 10) clusters are studied using density functional theory (DFT). The starting structures are generated from empirical genetic algorithm simulations. The lowest-energy structures of (MgO)(3n) are then obtained from a number of structural isomers by using DFT optimization. It is found that when n <= 5 hexagonal tube is the most stable structure, and when n >= 6 (except 7) the rocksaltlike structure is favored, which is the same as that of the bulk. The n = 7 is an interesting case, where the structure again is the hexagonal tube as the most stable structure. However, from the second order difference of the average atomization energy, we find that the n = 7 case is thermodynamically unstable with respect to disproportionation to the smaller and larger clusters. The result may be the reason that it is not observed in the experiment. Therefore, we can conclude that the geometry transition really takes place at n = 6. The rocksalt is the most stable structure for a large range of n numbers, from the (MgO)(3x6) cluster to bulk magnesium oxide. The result is different from Wilson's previous prediction because of the use of the ionic potential. (C) 2008 American Institute of Physics.},
added-at = {2010-08-19T14:25:38.000+0200},
address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
affiliation = {Chen, XS (Reprint Author), Chinese Acad Sci, Shanghai Inst Tech Phys, Natl Lab Infrared Phys, Shanghai 200083, Peoples R China. [},
author = {Dong, Ruibin and Chen, Xiaoshuang and Wang, Xiaofang and Lu, Wei},
biburl = {https://www.bibsonomy.org/bibtex/2dfab019768afdab2429f041f4706965c/pmd},
category = {Physics, Atomic, Molecular \& Chemical},
cited = {3},
description = {ISI Web of Knowledge [v.4.7] - Web of Science Full Record},
doi = {10.1063/1.2956508},
email = {xschen@mail.sitp.ac.cn luwei@mail.sitp.ac.cn},
file = {Dong2008.pdf:Dong2008.pdf:PDF},
groups = {public},
interhash = {c83dd074aeebbddcb544185c295e99f9},
intrahash = {dfab019768afdab2429f041f4706965c},
iso = {J. Chem. Phys.},
issn = {0021-9606},
journal = {Journal of Chemical Physics},
keywords = {MgO hexagonal},
language = {English},
misc_id = {ISI:000258171500046},
month = {JUL 28},
number = 4,
plus = {SINGLE-CRYSTAL NANORINGS; GAS CORRELATION-ENERGY; MGO CLUSTERS; ELECTRONIC-PROPERTIES; OXIDE CLUSTERS; NANOBELTS; BUNDLES; ZNO},
publisher = {AMER INST PHYSICS},
references = {48},
timestamp = {2011-09-27T11:22:27.000+0200},
title = {Structural transition of hexagonal tube to rocksalt for (MgO)(3n), 2 <= n <= 10},
type = {Article},
username = {pmd},
volume = 129,
year = 2008
}