TY  - JOUR
AU  - Stevanović, Vladan
AU  - Šljivančanin, Željko
AU  - Baldereschi, Alfonso
PY  - 2010
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/4100
AB  - We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetrahedral structure for Ir-4 and theoretical results which show a strong preference for the square isomer, we investigated the effect of several adsorbates on the equilibrium atomic structure of the clusters. Calculated binding energies of a single H, C, or O atom, as well as one CO or OH molecule, to three stable Ir-4 isomers indicate that C or CO adsorption significantly influences the relative stability of Ir-4 isomers. For MgO(100)-supported Ir-4, atomic carbon is able to change the isomer preference from the square to the tetrahedral geometry.
T2  - Journal of Physical Chemistry. C
T1  - Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study
VL  - 114
IS  - 37
SP  - 15653
EP  - 15660
DO  - 10.1021/jp101012b
ER  - 

@article{
author = "Stevanović, Vladan and Šljivančanin, Željko and Baldereschi, Alfonso",
year = "2010",
abstract = "We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetrahedral structure for Ir-4 and theoretical results which show a strong preference for the square isomer, we investigated the effect of several adsorbates on the equilibrium atomic structure of the clusters. Calculated binding energies of a single H, C, or O atom, as well as one CO or OH molecule, to three stable Ir-4 isomers indicate that C or CO adsorption significantly influences the relative stability of Ir-4 isomers. For MgO(100)-supported Ir-4, atomic carbon is able to change the isomer preference from the square to the tetrahedral geometry.",
journal = "Journal of Physical Chemistry. C",
title = "Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study",
volume = "114",
number = "37",
pages = "15653-15660",
doi = "10.1021/jp101012b"
}

Stevanović, V., Šljivančanin, Ž.,& Baldereschi, A.. (2010). Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study. in Journal of Physical Chemistry. C, 114(37), 15653-15660.
https://doi.org/10.1021/jp101012b

Stevanović V, Šljivančanin Ž, Baldereschi A. Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study. in Journal of Physical Chemistry. C. 2010;114(37):15653-15660.
doi:10.1021/jp101012b .

Stevanović, Vladan, Šljivančanin, Željko, Baldereschi, Alfonso, "Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study" in Journal of Physical Chemistry. C, 114, no. 37 (2010):15653-15660,
https://doi.org/10.1021/jp101012b . .