A density functional study for the isomers of cationic sulfur clusters

M. D. Chen; M. L. Liu; J. W. Liu; Q. E. Zhang; C. T. Au

doi:10.1016/S0166-1280(01)00783-7

A density functional study for the isomers of cationic sulfur clusters

M. D. Chen, M. L. Liu, J. W. Liu, Q. E. Zhang, C. T. Au^*

^*Corresponding author for this work

Department of Chemistry

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

6 Citations (Scopus)

Abstract

The cations of sulfur clusters exhibit intensities of significance on the mass spectra of sulfur clusters generated in direct laser vaporization. We have acquired numerous isomers of cationic sulfur clusters by means of B3LYP DFT method. According to total energies, the most stable S_n⁺ (n = 3-13) isomers are predicted. Many cationic clusters are composed of two-fold atoms; those with one-fold and three-fold atoms are higher in total energy. The most stable isomer of some cationic clusters shows a structure completely different from that of the corresponding neutral cluster.

Original language	English
Pages (from-to)	205-212
Number of pages	8
Journal	Journal of Molecular Structure: THEOCHEM
Volume	582
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(01)00783-7
Publication status	Published - 12 Apr 2002

Scopus Subject Areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

User-Defined Keywords

B3LYP
Density functional
Isomers
Molecular graphics
Sulfur cluster

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10.1016/S0166-1280(01)00783-7

Cite this

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title = "A density functional study for the isomers of cationic sulfur clusters",

abstract = "The cations of sulfur clusters exhibit intensities of significance on the mass spectra of sulfur clusters generated in direct laser vaporization. We have acquired numerous isomers of cationic sulfur clusters by means of B3LYP DFT method. According to total energies, the most stable Sn+ (n = 3-13) isomers are predicted. Many cationic clusters are composed of two-fold atoms; those with one-fold and three-fold atoms are higher in total energy. The most stable isomer of some cationic clusters shows a structure completely different from that of the corresponding neutral cluster.",

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

author = "Chen, {M. D.} and Liu, {M. L.} and Liu, {J. W.} and Zhang, {Q. E.} and Au, {C. T.}",

note = "Funding Information: This work was supported by the Hong Kong Baptist University (Grant FRG/99-00/I-44), the National Science Foundation of China (Grant 29573117) and the National Key Lab Research Foundation of China (Grant 20023001).",

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doi = "10.1016/S0166-1280(01)00783-7",

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T1 - A density functional study for the isomers of cationic sulfur clusters

AU - Chen, M. D.

AU - Liu, M. L.

AU - Liu, J. W.

AU - Zhang, Q. E.

AU - Au, C. T.

N1 - Funding Information: This work was supported by the Hong Kong Baptist University (Grant FRG/99-00/I-44), the National Science Foundation of China (Grant 29573117) and the National Key Lab Research Foundation of China (Grant 20023001).

PY - 2002/4/12

Y1 - 2002/4/12

N2 - The cations of sulfur clusters exhibit intensities of significance on the mass spectra of sulfur clusters generated in direct laser vaporization. We have acquired numerous isomers of cationic sulfur clusters by means of B3LYP DFT method. According to total energies, the most stable Sn+ (n = 3-13) isomers are predicted. Many cationic clusters are composed of two-fold atoms; those with one-fold and three-fold atoms are higher in total energy. The most stable isomer of some cationic clusters shows a structure completely different from that of the corresponding neutral cluster.

AB - The cations of sulfur clusters exhibit intensities of significance on the mass spectra of sulfur clusters generated in direct laser vaporization. We have acquired numerous isomers of cationic sulfur clusters by means of B3LYP DFT method. According to total energies, the most stable Sn+ (n = 3-13) isomers are predicted. Many cationic clusters are composed of two-fold atoms; those with one-fold and three-fold atoms are higher in total energy. The most stable isomer of some cationic clusters shows a structure completely different from that of the corresponding neutral cluster.

KW - B3LYP

KW - Density functional

KW - Isomers

KW - Molecular graphics

KW - Sulfur cluster

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U2 - 10.1016/S0166-1280(01)00783-7

DO - 10.1016/S0166-1280(01)00783-7

M3 - Journal article

AN - SCOPUS:0037066336

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

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A density functional study for the isomers of cationic sulfur clusters

Abstract

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