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Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold : Spin-orbit density functional theory modeling of Hg- Aun and E112- Aun systems. / Rykova, E. A.; Zaitsevskii, A.; Mosyagin, N. S.; Isaev, T. A.; Titov, A. V.

In: Journal of Chemical Physics, Vol. 125, No. 24, 241102, 2006.

Research output: Contribution to journal › Article › peer-review

Harvard

Rykova, EA, Zaitsevskii, A, Mosyagin, NS, Isaev, TA & Titov, AV 2006, 'Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: Spin-orbit density functional theory modeling of Hg- Aun and E112- Aun systems', Journal of Chemical Physics, vol. 125, no. 24, 241102. https://doi.org/10.1063/1.2403850

APA

Rykova, E. A., Zaitsevskii, A., Mosyagin, N. S., Isaev, T. A., & Titov, A. V. (2006). Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: Spin-orbit density functional theory modeling of Hg- Aun and E112- Aun systems. Journal of Chemical Physics, 125(24), [241102]. https://doi.org/10.1063/1.2403850

Vancouver

Rykova EA, Zaitsevskii A, Mosyagin NS, Isaev TA, Titov AV. Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: Spin-orbit density functional theory modeling of Hg- Aun and E112- Aun systems. Journal of Chemical Physics. 2006;125(24). 241102. https://doi.org/10.1063/1.2403850

Author

Rykova, E. A. ; Zaitsevskii, A. ; Mosyagin, N. S. ; Isaev, T. A. ; Titov, A. V. / Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold : Spin-orbit density functional theory modeling of Hg- Aun and E112- Aun systems. In: Journal of Chemical Physics. 2006 ; Vol. 125, No. 24.

BibTeX

@article{c022ebca6228412dba40243352ddfde8,
title = "Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: Spin-orbit density functional theory modeling of Hg- Aun and E112- Aun systems",
abstract = "Interactions of eka-Hg (E112) and Hg atoms with small gold clusters were studied in the frame of the relativistic effective core potential model using the density functional theory (DFT) approach incorporating spin-dependent (magnetic) interactions. The choice of the exchange-correlation functional was based on a comparison of the results of DFT and large-scale coupled cluster calculations for E112Au and HgAu at the scalar relativistic level. A close similarity between the E112 Aun and HgAun equilibrium structures was observed. The E112 binding energies on Aun are typically smaller than those for Hg by ca. 25%-32% and the equilibrium E112-Au separations are always slightly larger than their Hg-Au counterparts.",
author = "Rykova, {E. A.} and A. Zaitsevskii and Mosyagin, {N. S.} and Isaev, {T. A.} and Titov, {A. V.}",
year = "2006",
doi = "10.1063/1.2403850",
language = "English",
volume = "125",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "24",

}

RIS

TY - JOUR

T1 - Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold

T2 - Spin-orbit density functional theory modeling of Hg- Aun and E112- Aun systems

AU - Rykova, E. A.

AU - Zaitsevskii, A.

AU - Mosyagin, N. S.

AU - Isaev, T. A.

AU - Titov, A. V.

PY - 2006

Y1 - 2006

N2 - Interactions of eka-Hg (E112) and Hg atoms with small gold clusters were studied in the frame of the relativistic effective core potential model using the density functional theory (DFT) approach incorporating spin-dependent (magnetic) interactions. The choice of the exchange-correlation functional was based on a comparison of the results of DFT and large-scale coupled cluster calculations for E112Au and HgAu at the scalar relativistic level. A close similarity between the E112 Aun and HgAun equilibrium structures was observed. The E112 binding energies on Aun are typically smaller than those for Hg by ca. 25%-32% and the equilibrium E112-Au separations are always slightly larger than their Hg-Au counterparts.

AB - Interactions of eka-Hg (E112) and Hg atoms with small gold clusters were studied in the frame of the relativistic effective core potential model using the density functional theory (DFT) approach incorporating spin-dependent (magnetic) interactions. The choice of the exchange-correlation functional was based on a comparison of the results of DFT and large-scale coupled cluster calculations for E112Au and HgAu at the scalar relativistic level. A close similarity between the E112 Aun and HgAun equilibrium structures was observed. The E112 binding energies on Aun are typically smaller than those for Hg by ca. 25%-32% and the equilibrium E112-Au separations are always slightly larger than their Hg-Au counterparts.

UR - http://www.scopus.com/inward/record.url?scp=33846033924&partnerID=8YFLogxK

U2 - 10.1063/1.2403850

DO - 10.1063/1.2403850

M3 - Article

AN - SCOPUS:33846033924

VL - 125

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

M1 - 241102

ER -

ID: 11880853