Isomerization energy decomposition analysis for highly ionic systems: Case study of starlike E5Li7+ clusters

Maryel Contreras, Edison Osorio, Franklin Ferraro, Gustavo Puga, Kelling J. Donald, Jason G. Harrison, Gabriel Merino, William Tiznado

Resultado de la investigación: Article

29 Citas (Scopus)

Resumen

The most stable forms of E5Li7+ (E=Ge, Sn, and Pb) have been explored by means of a stochastic search of their potential-energy surfaces by using the gradient embedded genetic algorithm (GEGA). The preferred isomer of the Ge5Li7+ ion is a slightly distorted analogue of the D5h three-dimensional seven-pointed starlike structure adopted by the lighter C5Li 7+ and Si5Li7+ clusters. In contrast, the preferred structures for Sn5Li7 + and Pb5Li7+ are quite different. By starting from the starlike arrangement, corresponding lowest-energy structures are generated by migration of one of the E atoms out of the plane with the a corresponding rearrangement of the Li atoms. To understand these structural preferences, we propose a new energy decomposition analysis based on isomerizations (isomerization energy decomposition analysis (IEDA)), which enable us to extract energetic information from isomerization between structures, mainly from highly charged fragments. Structural analysis: The combination of lithium and Group 14 elements is shown to prefer one of two distinct E5Li7+ clusters (E = C, Si, Ge, Sn, and Pb) depending on the identity of E, and the preferences are rationalized on the basis of a simple isomerization energy decomposition scheme (see figure).

Idioma originalEnglish
Páginas (desde-hasta)2305-2310
Número de páginas6
PublicaciónChemistry - A European Journal
Volumen19
N.º7
DOI
EstadoPublished - 11 feb 2013

Huella dactilar

Isomerization
Decomposition
Atoms
Potential energy surfaces
Lithium
Structural analysis
Isomers
Genetic algorithms
Ions

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

Contreras, Maryel ; Osorio, Edison ; Ferraro, Franklin ; Puga, Gustavo ; Donald, Kelling J. ; Harrison, Jason G. ; Merino, Gabriel ; Tiznado, William. / Isomerization energy decomposition analysis for highly ionic systems : Case study of starlike E5Li7+ clusters. En: Chemistry - A European Journal. 2013 ; Vol. 19, N.º 7. pp. 2305-2310.
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abstract = "The most stable forms of E5Li7+ (E=Ge, Sn, and Pb) have been explored by means of a stochastic search of their potential-energy surfaces by using the gradient embedded genetic algorithm (GEGA). The preferred isomer of the Ge5Li7+ ion is a slightly distorted analogue of the D5h three-dimensional seven-pointed starlike structure adopted by the lighter C5Li 7+ and Si5Li7+ clusters. In contrast, the preferred structures for Sn5Li7 + and Pb5Li7+ are quite different. By starting from the starlike arrangement, corresponding lowest-energy structures are generated by migration of one of the E atoms out of the plane with the a corresponding rearrangement of the Li atoms. To understand these structural preferences, we propose a new energy decomposition analysis based on isomerizations (isomerization energy decomposition analysis (IEDA)), which enable us to extract energetic information from isomerization between structures, mainly from highly charged fragments. Structural analysis: The combination of lithium and Group 14 elements is shown to prefer one of two distinct E5Li7+ clusters (E = C, Si, Ge, Sn, and Pb) depending on the identity of E, and the preferences are rationalized on the basis of a simple isomerization energy decomposition scheme (see figure).",
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Contreras, M, Osorio, E, Ferraro, F, Puga, G, Donald, KJ, Harrison, JG, Merino, G & Tiznado, W 2013, 'Isomerization energy decomposition analysis for highly ionic systems: Case study of starlike E5Li7+ clusters', Chemistry - A European Journal, vol. 19, n.º 7, pp. 2305-2310. https://doi.org/10.1002/chem.201203329

Isomerization energy decomposition analysis for highly ionic systems : Case study of starlike E5Li7+ clusters. / Contreras, Maryel; Osorio, Edison; Ferraro, Franklin; Puga, Gustavo; Donald, Kelling J.; Harrison, Jason G.; Merino, Gabriel; Tiznado, William.

En: Chemistry - A European Journal, Vol. 19, N.º 7, 11.02.2013, p. 2305-2310.

Resultado de la investigación: Article

TY - JOUR

T1 - Isomerization energy decomposition analysis for highly ionic systems

T2 - Case study of starlike E5Li7+ clusters

AU - Contreras, Maryel

AU - Osorio, Edison

AU - Ferraro, Franklin

AU - Puga, Gustavo

AU - Donald, Kelling J.

AU - Harrison, Jason G.

AU - Merino, Gabriel

AU - Tiznado, William

PY - 2013/2/11

Y1 - 2013/2/11

N2 - The most stable forms of E5Li7+ (E=Ge, Sn, and Pb) have been explored by means of a stochastic search of their potential-energy surfaces by using the gradient embedded genetic algorithm (GEGA). The preferred isomer of the Ge5Li7+ ion is a slightly distorted analogue of the D5h three-dimensional seven-pointed starlike structure adopted by the lighter C5Li 7+ and Si5Li7+ clusters. In contrast, the preferred structures for Sn5Li7 + and Pb5Li7+ are quite different. By starting from the starlike arrangement, corresponding lowest-energy structures are generated by migration of one of the E atoms out of the plane with the a corresponding rearrangement of the Li atoms. To understand these structural preferences, we propose a new energy decomposition analysis based on isomerizations (isomerization energy decomposition analysis (IEDA)), which enable us to extract energetic information from isomerization between structures, mainly from highly charged fragments. Structural analysis: The combination of lithium and Group 14 elements is shown to prefer one of two distinct E5Li7+ clusters (E = C, Si, Ge, Sn, and Pb) depending on the identity of E, and the preferences are rationalized on the basis of a simple isomerization energy decomposition scheme (see figure).

AB - The most stable forms of E5Li7+ (E=Ge, Sn, and Pb) have been explored by means of a stochastic search of their potential-energy surfaces by using the gradient embedded genetic algorithm (GEGA). The preferred isomer of the Ge5Li7+ ion is a slightly distorted analogue of the D5h three-dimensional seven-pointed starlike structure adopted by the lighter C5Li 7+ and Si5Li7+ clusters. In contrast, the preferred structures for Sn5Li7 + and Pb5Li7+ are quite different. By starting from the starlike arrangement, corresponding lowest-energy structures are generated by migration of one of the E atoms out of the plane with the a corresponding rearrangement of the Li atoms. To understand these structural preferences, we propose a new energy decomposition analysis based on isomerizations (isomerization energy decomposition analysis (IEDA)), which enable us to extract energetic information from isomerization between structures, mainly from highly charged fragments. Structural analysis: The combination of lithium and Group 14 elements is shown to prefer one of two distinct E5Li7+ clusters (E = C, Si, Ge, Sn, and Pb) depending on the identity of E, and the preferences are rationalized on the basis of a simple isomerization energy decomposition scheme (see figure).

KW - ab initio calculations

KW - cluster compounds

KW - isomerization

KW - isomerization energy decomposition analysis (IEDA)

KW - structural preferences

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DO - 10.1002/chem.201203329

M3 - Article

C2 - 23292986

AN - SCOPUS:84873387003

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SP - 2305

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JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

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