Photoelectron spectroscopy of mass-selected metal cluster anions. I. Cu−<i>n</i>, <i>n</i>=1–10

Leopold, D. G.; Ho, Joe; Lineberger, W. C.

doi:10.1063/1.452170

Cited by 363 publications

(128 citation statements)

References 99 publications

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“…As for Cu 2 dimer, the geometry predicted for bond length and the dissociation energy are R e =2.277 Å, and D e =1.96 eV. Our results are in excellent agreement with experimental (R e =2.22 Å, and D e =1.96 eV [21]) and previous theoretical values (R e =2.256 Å, and D e =1.92 eV [23]) predicted with B3PW91 functional. Therefore, the BLYP scheme is reliable and accurate enough for describing the systems involving Al and Cu atoms.…”

Section: Computational Detailssupporting

confidence: 81%

“…As for Al 2 dimer, the geometry predicted for bond length is 2.723 Å in comparison with the experimental value of 2.701 Å from high-resolution spectroscopy measurement [18] and the calculated value of 2.766 Å from ab initio calculation [19] and 2.771 Å from CCSD(T)/aug-cc-pVDZ [20]. As for the dissociation energy [21], our predicted value of 1.429 eV is well reproduced in comparison with experiment (1.34 eV) [22] and ab initio result (1.40 eV) [19] and CCSD(T)/aug-cc-pVDZ result (1.33 eV) [20]. As for Cu 2 dimer, the geometry predicted for bond length and the dissociation energy are R e =2.277 Å, and D e =1.96 eV.…”

Section: Computational Detailsmentioning

confidence: 97%

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Geometries, Stability and Growth Strategies of Small AlnCu (n=1-9) Clusters

Li¹,

Zhou²,

Wang³

et al. 2016

Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)

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Abstract. To improve the anti-crack performance of Al-Cu alloys, the geometries, relative stability as well as growth strategies of Al n Cu (n=1-9) clusters were investigated with spin polarized density functional theory: BLYP. The results reveal that the Cu atom tends to convergence aluminum clusters to close-packed structures. The average binding energies of Al n Cu are slightly higher than that of Al N clusters. Local peaks of the HOMO-LUMO gaps are found at n=1, 4, 6, and 9. The reaction energies of Al n Cu (n=1-2) are higher which means that Al n Cu clusters are easier to react with Al clusters. Cu atom prior reacts with Al atom.

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Section: Computational Detailssupporting

confidence: 81%

Section: Computational Detailsmentioning

confidence: 97%

Geometries, Stability and Growth Strategies of Small AlnCu (n=1-9) Clusters

Li¹,

Zhou²,

Wang³

et al. 2016

Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)

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“…PES is well established in studying the electronic structure of negatively charged clusters. [9][10][11][12][13][14][15] The aim of this work is twofold. First, the relation between cluster structure and stabilization energy, as well as the dependence of the latter with temperature are studied.…”

Section: Introductionmentioning

confidence: 99%

Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model

Ayala¹,

Martı́nez²,

Pappalardo³

et al. 2004

The Journal of Chemical Physics

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The aim of this work is to compute the stabilization energy E stab (n) of ͓X(H 2 O) n ͔ Ϫ (XϵF, Br, and I for nϭ1 -60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of ͓X(H 2 O) n ͔ Ϫ clusters is defined as the difference between the vertical photodeachment energy of the cluster and the electron affinity of the isolated halide. On one hand, a study about the relation between cluster structure and the E stab (n) value, as well as the dependence of the latter with temperature is performed, on the other hand, a test on the reliability of our recently developed first-principles halide ion-water interaction potentials is carried out. Two different approximations were applied: ͑1͒ the Koopmans' theorem and ͑2͒ calculation of the difference between the interaction energy of ͓X(H 2 O) n ͔ Ϫ and ͓X(H 2 O) n ͔ clusters using the same ab initio interaction potentials. The developed methodology allows for using the same interaction potentials in the case of the ionic and neutral clusters with the proviso that the charge of the halide anion was switched off in the latter. That is, no specific parametrization of the interaction potentials to fit the magnitude under study was done. The good agreement between our predicted E stab (n) and experimental data allows us to validate the first-principles interaction potentials developed elsewhere and used in this study, and supports the fact that this magnitude is mainly determined by electrostatic factors, which can be described by our interaction potentials. No relation between the value of E stab (n) and the structure of clusters has been found. The diversity of E stab (n) values found for different clusters with similar interaction energy indicates the need for statistical information to properly estimate the stabilization energy of the halide anions. The effect of temperature in the prediction of the E stab (n) is not significant as long as it was high enough to avoid cluster trapping into local equilibrium configurations which guarantees an appropriate sampling of the configurational space. Parallel tempering method was applied in particular cases to guarantee satisfactory sampling of clusters at low temperature.

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“…Experimental [7,8,9,10] and computational [11,12,13,14] studies exist for some small copper oxide clusters (1-2 copper atoms.) Three isomers have been suggested as possible structures for CuO 2 [15]: bent CuOO (bent, C s ), linear OCuO, and C 2v OCuO.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Calculation of the Structure and Electronic Properties of Cu n O n (n=1-4) Clusters

Bae

Hall

2009

Lecture Notes in Computer Science

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Abstract. We have performed ab initio Monte Carlo simulated annealing simulations and density functional theory calculations to study the structures and stabilities of copper oxide clusters, CunOn (n=1-4). We determined the lowest energy structures of neutral, positive and negatively charged copper oxide clusters using the B3LYP/LANL2DZ model chemistry. The geometries are found to undergo a structural change from two-to three-dimensions when n = 4 in the neutral clusters. We have investigated the size dependence of selected electronic properties of the binding energies, second differences of the energy, ionization potentials, electron affinities, and HOMO-LUMO gaps. We also have investigated fragmentation channels and charge distributions.

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Photoelectron spectroscopy of mass-selected metal cluster anions. I. Cu−n, n=1–10

Cited by 363 publications

References 99 publications

Geometries, Stability and Growth Strategies of Small AlnCu (n=1-9) Clusters

Geometries, Stability and Growth Strategies of Small AlnCu (n=1-9) Clusters

Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model

Density Functional Calculation of the Structure and Electronic Properties of Cu n O n (n=1-4) Clusters

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