Another look at energetically quasi-degenerate structures of the gold cluster Au27q with q = 1, 0, −1

Pham Vu Nhat, Nguyen Thanh Si, Vitaly G. Kiselev, Minh Tho Nguyen

Результат исследования: Научные публикации в периодических изданияхстатьярецензирование

Аннотация

Quantum chemical computations were used to reinvestigate the geometries, spectroscopic, and energetic properties of the gold clusters Au27q in three charge states (q = 1, 0, −1). Density functional theory (DFT) and the domain-based local pair natural orbital modification of the coupled-cluster theory DLPNO-CCSD(T) calculations revealed that, at variance with earlier reports in the literature, while the anion Au27 tends to exist in a tube-like form, both the lowest-energy Au27 and Au27+ isomers exhibit a pyramidal shape. However, several isomers were found to lie very close in energy, thus rendering a structural transition and their coexistence easy to occur. More specifically, the equilibrium geometry of the neutral Au27 is a core-shell pyramid-like structure with one gold atom located inside. We also identified a novel ground state for the anion Au27 and located for the first time the global minimum of the cation Au27+. The vertical detachment energies of the neutral and anionic states were also computed and used to assign the available experimental photoelectron spectra. Although many Au27 isomers were predicted to be energetically quasi-degenerate, the corresponding distinctive vibrational signatures can be used as fingerprints for the identification of cluster geometrical features.

Язык оригиналаанглийский
Страницы (с-по)2145-2153
Число страниц9
ЖурналJournal of Computational Chemistry
Том42
Номер выпуска30
Ранняя дата в режиме онлайн26 авг 2021
DOI
СостояниеЭлектронная публикация перед печатью - 26 авг 2021

Предметные области OECD FOS+WOS

  • 1.04.DY ХИМИЯ, МУЛЬТИДИСЦИПЛИНАРНАЯ
  • 1.04 ХИМИЧЕСКИЕ НАУКИ

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