Geometric structures and structural stabilities of neutral sulfur clusters

M. D. Chen; M. L. Liu; H. B. Luo; Q. E. Zhang; C. T. Au

doi:10.1016/S0166-1280(01)00505-X

Geometric structures and structural stabilities of neutral sulfur clusters

M. D. Chen
, M. L. Liu
, H. B. Luo
, Q. E. Zhang
, C. T. Au^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Journal article › peer-review

28 Citations (Scopus)

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Abstract

We have acquired a total of 68 isomers of sulfur clusters S_n (n = 3-11) based on molecular graphics and then carried out optimizations and vibrational analysis by means of the B3LYP DFT method. Inside these structures, the sulfur atoms could be in one-fold, two-fold and/or three-fold coordination. According to total energies, the isomers have been ranked for stability. Many sulfur clusters are composed of atoms in two-fold mode. Compared to a S_n structure with all atoms in two-fold mode, that with atom(s) in one-fold and three-fold coordinations is higher in energy. It seems that it is difficult for a sulfur cluster to form a cage structure with the involvement of three-fold atom(s)

Original language	English
Pages (from-to)	133-141
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	548
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(01)00505-X
Publication status	Published - 30 Jul 2001

User-Defined Keywords

B3LYP
Density functional
Isomers
Molecular graphics
Sulfur clusters

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10.1016/S0166-1280(01)00505-X

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title = "Geometric structures and structural stabilities of neutral sulfur clusters",

abstract = "We have acquired a total of 68 isomers of sulfur clusters Sn (n = 3-11) based on molecular graphics and then carried out optimizations and vibrational analysis by means of the B3LYP DFT method. Inside these structures, the sulfur atoms could be in one-fold, two-fold and/or three-fold coordination. According to total energies, the isomers have been ranked for stability. Many sulfur clusters are composed of atoms in two-fold mode. Compared to a Sn structure with all atoms in two-fold mode, that with atom(s) in one-fold and three-fold coordinations is higher in energy. It seems that it is difficult for a sulfur cluster to form a cage structure with the involvement of three-fold atom(s)",

keywords = "B3LYP, Density functional, Isomers, Molecular graphics, Sulfur clusters",

author = "Chen, \{M. D.\} and Liu, \{M. L.\} and Luo, \{H. B.\} and Zhang, \{Q. E.\} and Au, \{C. T.\}",

note = "Funding Information: This work was supported by the Hong Kong Baptist University (Grant No. FRG/99-00/I-44).",

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T1 - Geometric structures and structural stabilities of neutral sulfur clusters

AU - Chen, M. D.

AU - Liu, M. L.

AU - Luo, H. B.

AU - Zhang, Q. E.

AU - Au, C. T.

N1 - Funding Information: This work was supported by the Hong Kong Baptist University (Grant No. FRG/99-00/I-44).

PY - 2001/7/30

Y1 - 2001/7/30

N2 - We have acquired a total of 68 isomers of sulfur clusters Sn (n = 3-11) based on molecular graphics and then carried out optimizations and vibrational analysis by means of the B3LYP DFT method. Inside these structures, the sulfur atoms could be in one-fold, two-fold and/or three-fold coordination. According to total energies, the isomers have been ranked for stability. Many sulfur clusters are composed of atoms in two-fold mode. Compared to a Sn structure with all atoms in two-fold mode, that with atom(s) in one-fold and three-fold coordinations is higher in energy. It seems that it is difficult for a sulfur cluster to form a cage structure with the involvement of three-fold atom(s)

AB - We have acquired a total of 68 isomers of sulfur clusters Sn (n = 3-11) based on molecular graphics and then carried out optimizations and vibrational analysis by means of the B3LYP DFT method. Inside these structures, the sulfur atoms could be in one-fold, two-fold and/or three-fold coordination. According to total energies, the isomers have been ranked for stability. Many sulfur clusters are composed of atoms in two-fold mode. Compared to a Sn structure with all atoms in two-fold mode, that with atom(s) in one-fold and three-fold coordinations is higher in energy. It seems that it is difficult for a sulfur cluster to form a cage structure with the involvement of three-fold atom(s)

KW - B3LYP

KW - Density functional

KW - Isomers

KW - Molecular graphics

KW - Sulfur clusters

UR - https://www.scopus.com/pages/publications/0035974257

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DO - 10.1016/S0166-1280(01)00505-X

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AN - SCOPUS:0035974257

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VL - 548

SP - 133

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Geometric structures and structural stabilities of neutral sulfur clusters

Abstract

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