A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Cubic aromaticity in ligand-stabilized doped Au superatoms (2021)


López-Estrada, O., Selenius, E., Zuniga-Gutierrez, B., Malola, S., & Häkkinen, H. (2021). Cubic aromaticity in ligand-stabilized doped Au superatoms. Journal of Chemical Physics, 154(20), Article 204303. https://doi.org/10.1063/5.0050127


JYU-tekijät tai -toimittajat


Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: López-Estrada, Omar; Selenius, Elli; Zuniga-Gutierrez, Bernardo; Malola, Sami; Häkkinen, Hannu

Lehti tai sarja: Journal of Chemical Physics

ISSN: 0021-9606

eISSN: 1089-7690

Julkaisuvuosi: 2021

Volyymi: 154

Lehden numero: 20

Artikkelinumero: 204303

Kustantaja: American Institute of Physic

Julkaisumaa: Yhdysvallat (USA)

Julkaisun kieli: englanti

DOI: https://doi.org/10.1063/5.0050127

Julkaisun avoin saatavuus: Ei avoin

Julkaisukanavan avoin saatavuus:

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/76139


Tiivistelmä

The magnetic response of valence electrons in doped gold-based [M@Au8L8]q superatoms (M = Pd, Pt, Ag, Au, Cd, Hg, Ir, and Rh; L = PPh3; and q = 0, +1, +2) is studied by calculating the gauge including magnetically induced currents (GIMIC) in the framework of the auxiliary density functional theory. The studied systems include 24 different combinations of the dopant, total cluster charge, and cluster structure (cubic-like or oblate). The magnetically induced currents (both diatropic and paratropic) are shown to be sensitive to the atomic structure of clusters, the number of superatomic electrons, and the chemical nature of the dopant metal. Among the cubic-like structures, the strongest aromaticity is observed in Pd- and Pt-doped [M@Au8L8]0 clusters. Interestingly, Pd- and Pt-doping increases the aromaticity as compared to a similar all-gold eight-electron system [Au9L8]+1. With the recent implementation of the GIMIC in the deMon2k code, we investigated the aromaticity in the cubic and butterfly-like M@Au8 core structures, doped with a single M atom from periods 5 and 6 of groups IX–XII. Surprisingly, the doping with Pd and Pt in the cubic structure increases the aromaticity compared to the pure Au case not only near the central atom but encompassing the whole metallic core, following the aromatic trend Pd > Pt > Au. These doped (Pd, Pt)@Au8 nanoclusters show a closed shell 1S21P6 superatom electronic structure corresponding to the cubic aromaticity rule 6n + 2.


YSO-asiasanat: nanohiukkaset; klusterit; kulta; douppaus (puolijohdetekniikka)


Liittyvät organisaatiot


Hankkeet, joissa julkaisu on tehty


OKM-raportointi: Kyllä

Raportointivuosi: 2021

Alustava JUFO-taso: 1


Viimeisin päivitys 2021-20-09 klo 16:21