The stability and structure of titanium doped gold clusters (AunTi; n = 1-32) are studied by density functional theory calculations, as implemented in the first principles code SIESTA. The exchange and correlation effects were calculated within the generalized gradient approximation (GGA) parametrized by Perdew, Burke and Ernzerhof (PBE). We used norm conserving Troullier-Martins pseudopotentials for the 10-electron valence configuration of Ti and 11-electron valence configuration of Au. All calculations were spin-polarized. The global energy minimum geometries of the clusters were searched for by using the simulated annealing technique. The stability of the clusters is discussed on the basis of the binding energy per atom, second-order energy difference, vertical ionization potential, vertical electron affinities, HOMO-LUMO energy gap and vibrational frequencies. Based on the simultaneous criteria of high binding energy, high band gap, high vertical ionization potential, and low elect...ron affinity, it is found that Au4Ti and Au14Ti clusters have a higher stability and are candidates for magic clusters, which confirms the already known results from previous works. The new result presented in this paper is that the Au20Ti and Au30Ti clusters have a higher stability too. In general, the clusters with even n are more stable than the clusters with odd n. Most of the clusters with even n are non-magnetic (total magnetic moment is zero). Our results also suggest that only the Au3Ti, Au7Ti and Au8Ti clusters have a planar structure. (C) 2016 Elsevier B.V. All rights reserved.
Keywords:
Ti-doped gold cluster / ab initio calculations / Electronic properties
Source:
Computational and Theoretical Chemistry, 2016, 1081, 9-17
TY - JOUR
AU - Toprek, Dragan
AU - Koteski, Vasil J.
PY - 2016
UR - https://vinar.vin.bg.ac.rs/handle/123456789/981
AB - The stability and structure of titanium doped gold clusters (AunTi; n = 1-32) are studied by density functional theory calculations, as implemented in the first principles code SIESTA. The exchange and correlation effects were calculated within the generalized gradient approximation (GGA) parametrized by Perdew, Burke and Ernzerhof (PBE). We used norm conserving Troullier-Martins pseudopotentials for the 10-electron valence configuration of Ti and 11-electron valence configuration of Au. All calculations were spin-polarized. The global energy minimum geometries of the clusters were searched for by using the simulated annealing technique. The stability of the clusters is discussed on the basis of the binding energy per atom, second-order energy difference, vertical ionization potential, vertical electron affinities, HOMO-LUMO energy gap and vibrational frequencies. Based on the simultaneous criteria of high binding energy, high band gap, high vertical ionization potential, and low electron affinity, it is found that Au4Ti and Au14Ti clusters have a higher stability and are candidates for magic clusters, which confirms the already known results from previous works. The new result presented in this paper is that the Au20Ti and Au30Ti clusters have a higher stability too. In general, the clusters with even n are more stable than the clusters with odd n. Most of the clusters with even n are non-magnetic (total magnetic moment is zero). Our results also suggest that only the Au3Ti, Au7Ti and Au8Ti clusters have a planar structure. (C) 2016 Elsevier B.V. All rights reserved.
PB - Elsevier
T2 - Computational and Theoretical Chemistry
T1 - Ab initio calculations of the structure, energetics and stability of AunTi (n=1-32) clusters
VL - 1081
SP - 9
EP - 17
DO - 10.1016/j.comptc.2016.02.005
ER -
@article{
author = "Toprek, Dragan and Koteski, Vasil J.",
year = "2016",
abstract = "The stability and structure of titanium doped gold clusters (AunTi; n = 1-32) are studied by density functional theory calculations, as implemented in the first principles code SIESTA. The exchange and correlation effects were calculated within the generalized gradient approximation (GGA) parametrized by Perdew, Burke and Ernzerhof (PBE). We used norm conserving Troullier-Martins pseudopotentials for the 10-electron valence configuration of Ti and 11-electron valence configuration of Au. All calculations were spin-polarized. The global energy minimum geometries of the clusters were searched for by using the simulated annealing technique. The stability of the clusters is discussed on the basis of the binding energy per atom, second-order energy difference, vertical ionization potential, vertical electron affinities, HOMO-LUMO energy gap and vibrational frequencies. Based on the simultaneous criteria of high binding energy, high band gap, high vertical ionization potential, and low electron affinity, it is found that Au4Ti and Au14Ti clusters have a higher stability and are candidates for magic clusters, which confirms the already known results from previous works. The new result presented in this paper is that the Au20Ti and Au30Ti clusters have a higher stability too. In general, the clusters with even n are more stable than the clusters with odd n. Most of the clusters with even n are non-magnetic (total magnetic moment is zero). Our results also suggest that only the Au3Ti, Au7Ti and Au8Ti clusters have a planar structure. (C) 2016 Elsevier B.V. All rights reserved.",
publisher = "Elsevier",
journal = "Computational and Theoretical Chemistry",
title = "Ab initio calculations of the structure, energetics and stability of AunTi (n=1-32) clusters",
volume = "1081",
pages = "9-17",
doi = "10.1016/j.comptc.2016.02.005"
}
Toprek, D.,& Koteski, V. J.. (2016). Ab initio calculations of the structure, energetics and stability of AunTi (n=1-32) clusters. in Computational and Theoretical Chemistry
Elsevier., 1081, 9-17.
https://doi.org/10.1016/j.comptc.2016.02.005
Toprek D, Koteski VJ. Ab initio calculations of the structure, energetics and stability of AunTi (n=1-32) clusters. in Computational and Theoretical Chemistry. 2016;1081:9-17.
doi:10.1016/j.comptc.2016.02.005 .
Toprek, Dragan, Koteski, Vasil J., "Ab initio calculations of the structure, energetics and stability of AunTi (n=1-32) clusters" in Computational and Theoretical Chemistry, 1081 (2016):9-17,
https://doi.org/10.1016/j.comptc.2016.02.005 . .
