Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au6 2+ cluster Investigated by relativistic methods

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Abstract

The Oh-[Au6]2+ cluster exhibits an open-shell 1s21p2 which trend to a more stable D2 h isomer in 31.5 kcal/mol, as observed in the experimental [Au6{P(C6H4Me-o)pH2}6] cluster. By taking into account the spin-orbit coupling (SOC) in Oh-[Au6]2+, a resulting 1s1/2 21p1/2 2 closed-shell superatomic configuration is obtained stabilizing such structure by about 14.7 kcal/mol, decreasing the isomerization barrier. Thus, the spin-orbit term favors the Oh ↔ D2 h conformation rearrangement depicting a decrease in the calculated energy difference between both conformations, an interesting consequence which is not obtained in the hypothetical lighter counterparts.

Original languageEnglish
Pages (from-to)404-407
Number of pages4
JournalChemical Physics Letters
Volume683
DOIs
Publication statusPublished - 1 Sep 2017

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Isomerization
Gold
isomerization
Conformations
Orbits
gold
orbits
Isomers
isomers
trends
configurations
energy

Keywords

  • Coinage metal
  • Gold
  • Relativistic
  • Spin-orbit
  • Superatoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au6 2+ cluster Investigated by relativistic methods",
abstract = "The Oh-[Au6]2+ cluster exhibits an open-shell 1s21p2 which trend to a more stable D2 h isomer in 31.5 kcal/mol, as observed in the experimental [Au6{P(C6H4Me-o)pH2}6] cluster. By taking into account the spin-orbit coupling (SOC) in Oh-[Au6]2+, a resulting 1s1/2 21p1/2 2 closed-shell superatomic configuration is obtained stabilizing such structure by about 14.7 kcal/mol, decreasing the isomerization barrier. Thus, the spin-orbit term favors the Oh ↔ D2 h conformation rearrangement depicting a decrease in the calculated energy difference between both conformations, an interesting consequence which is not obtained in the hypothetical lighter counterparts.",
keywords = "Coinage metal, Gold, Relativistic, Spin-orbit, Superatoms",
author = "Alvaro Mu{\~n}oz-Castro and Dayan Paez-Hernandez and Ramiro Arratia-Perez",
year = "2017",
month = "9",
day = "1",
doi = "10.1016/j.cplett.2017.02.054",
language = "English",
volume = "683",
pages = "404--407",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

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T1 - Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au6 2+ cluster Investigated by relativistic methods

AU - Muñoz-Castro, Alvaro

AU - Paez-Hernandez, Dayan

AU - Arratia-Perez, Ramiro

PY - 2017/9/1

Y1 - 2017/9/1

N2 - The Oh-[Au6]2+ cluster exhibits an open-shell 1s21p2 which trend to a more stable D2 h isomer in 31.5 kcal/mol, as observed in the experimental [Au6{P(C6H4Me-o)pH2}6] cluster. By taking into account the spin-orbit coupling (SOC) in Oh-[Au6]2+, a resulting 1s1/2 21p1/2 2 closed-shell superatomic configuration is obtained stabilizing such structure by about 14.7 kcal/mol, decreasing the isomerization barrier. Thus, the spin-orbit term favors the Oh ↔ D2 h conformation rearrangement depicting a decrease in the calculated energy difference between both conformations, an interesting consequence which is not obtained in the hypothetical lighter counterparts.

AB - The Oh-[Au6]2+ cluster exhibits an open-shell 1s21p2 which trend to a more stable D2 h isomer in 31.5 kcal/mol, as observed in the experimental [Au6{P(C6H4Me-o)pH2}6] cluster. By taking into account the spin-orbit coupling (SOC) in Oh-[Au6]2+, a resulting 1s1/2 21p1/2 2 closed-shell superatomic configuration is obtained stabilizing such structure by about 14.7 kcal/mol, decreasing the isomerization barrier. Thus, the spin-orbit term favors the Oh ↔ D2 h conformation rearrangement depicting a decrease in the calculated energy difference between both conformations, an interesting consequence which is not obtained in the hypothetical lighter counterparts.

KW - Coinage metal

KW - Gold

KW - Relativistic

KW - Spin-orbit

KW - Superatoms

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EP - 407

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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