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First principles based modeling of the adsorption of atoms of element 120 on a gold surface. / Demidov, Yuriy; Zaitsevskii, Andréi; Eichler, Robert.

In: Physical Chemistry Chemical Physics, Vol. 16, No. 6, 14.02.2014, p. 2268-2270.

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

Harvard

Demidov, Y, Zaitsevskii, A & Eichler, R 2014, 'First principles based modeling of the adsorption of atoms of element 120 on a gold surface', Physical Chemistry Chemical Physics, vol. 16, no. 6, pp. 2268-2270. https://doi.org/10.1039/c3cp54485k

APA

Demidov, Y., Zaitsevskii, A., & Eichler, R. (2014). First principles based modeling of the adsorption of atoms of element 120 on a gold surface. Physical Chemistry Chemical Physics, 16(6), 2268-2270. https://doi.org/10.1039/c3cp54485k

Vancouver

Demidov Y, Zaitsevskii A, Eichler R. First principles based modeling of the adsorption of atoms of element 120 on a gold surface. Physical Chemistry Chemical Physics. 2014 Feb 14;16(6):2268-2270. https://doi.org/10.1039/c3cp54485k

Author

Demidov, Yuriy ; Zaitsevskii, Andréi ; Eichler, Robert. / First principles based modeling of the adsorption of atoms of element 120 on a gold surface. In: Physical Chemistry Chemical Physics. 2014 ; Vol. 16, No. 6. pp. 2268-2270.

BibTeX

@article{7f1f00b7984e4d06bb6b7fc0e9f211f1,
title = "First principles based modeling of the adsorption of atoms of element 120 on a gold surface",
abstract = "Interactions of single atoms of element 120 (E120) and its lighter homologs (Ba and Ra) with the stable gold (111) surface simulated by clusters are studied using relativistic density functional theory and accurate two-component shape-consistent small-core pseudopotentials. The predicted E120 adsorption energy on gold (ca. 250 kJ mol-1) is significantly larger than the previously reported value. The trends in interactions of heavy group 2 elements with gold are discussed on the basis of electronic structure calculations and estimates by the semiempirical macroscopic Eichler-Miedema model.",
author = "Yuriy Demidov and Andr{\'e}i Zaitsevskii and Robert Eichler",
year = "2014",
month = feb,
day = "14",
doi = "10.1039/c3cp54485k",
language = "English",
volume = "16",
pages = "2268--2270",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "6",

}

RIS

TY - JOUR

T1 - First principles based modeling of the adsorption of atoms of element 120 on a gold surface

AU - Demidov, Yuriy

AU - Zaitsevskii, Andréi

AU - Eichler, Robert

PY - 2014/2/14

Y1 - 2014/2/14

N2 - Interactions of single atoms of element 120 (E120) and its lighter homologs (Ba and Ra) with the stable gold (111) surface simulated by clusters are studied using relativistic density functional theory and accurate two-component shape-consistent small-core pseudopotentials. The predicted E120 adsorption energy on gold (ca. 250 kJ mol-1) is significantly larger than the previously reported value. The trends in interactions of heavy group 2 elements with gold are discussed on the basis of electronic structure calculations and estimates by the semiempirical macroscopic Eichler-Miedema model.

AB - Interactions of single atoms of element 120 (E120) and its lighter homologs (Ba and Ra) with the stable gold (111) surface simulated by clusters are studied using relativistic density functional theory and accurate two-component shape-consistent small-core pseudopotentials. The predicted E120 adsorption energy on gold (ca. 250 kJ mol-1) is significantly larger than the previously reported value. The trends in interactions of heavy group 2 elements with gold are discussed on the basis of electronic structure calculations and estimates by the semiempirical macroscopic Eichler-Miedema model.

UR - http://www.scopus.com/inward/record.url?scp=84892562339&partnerID=8YFLogxK

U2 - 10.1039/c3cp54485k

DO - 10.1039/c3cp54485k

M3 - Article

AN - SCOPUS:84892562339

VL - 16

SP - 2268

EP - 2270

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 6

ER -

ID: 11923896