The geometric structures and optical response properties of small NanMg clusters

Bonačić‐Koutecký, Vlasta; Češpiva, L.; Fantucci, P.; Fuchs, C.; Guest, Martyn F.; Koutecký, J.; Pittner, Jiřı́

doi:10.1016/0301-0104(94)00158-8

Cited by 33 publications

(46 citation statements)

References 21 publications

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“…For silver clusters, the ground state characterized by the minimum value of the total spin (the singlet multiplicity for neutral clusters with an even number of atom and the doublet ones for an odd number of atoms). This is confirmed in the calculations by Bonati&Koutecky et al [42,43] of the ground and excited states of Ag, and Ag; (n = 2-9).…”

Section: A Comparative Silver Cluster Calculation and Its Discussionsupporting

confidence: 82%

Nonadditive interactions and the relative stability of neutral and anionic silver clusters

Kaplan

Santamaría

Novaro

1995

Int J of Quantum Chemistry

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mWe discuss the physical nature of nonadditivity in many-particle systems and the methods of calculations of nonadditive contributions to the interaction energy. For neutral clusters, a closed recurrence formula which expresses the energy of m-body interactions through the energies of 2-, 3-, and ( m -1)-body ones is obtained. The general approach for calculation of the nonadditive contribution in the interaction energy of charged systems is developed. The comparative calculation of anionic and neutral silver clusters shows that the geometry of the most stable anionic clusters is established mainly by the additive forces. The stability of neutral silver clusters is determined by the competition of attractive additive forces and repulsive nonadditive ones. 0 1995 John Wiley

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Section: A Comparative Silver Cluster Calculation and Its Discussionsupporting

confidence: 82%

Nonadditive interactions and the relative stability of neutral and anionic silver clusters

Kaplan

Santamaría

Novaro

1995

Int J of Quantum Chemistry

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“…Thus quantitative results for the adsorption processes are clearly improved. Cluster methods [22][23][24] appear as an alternative approximation to the DFT picture. These prominent molecular-physics-based approaches involve the use of the Hartree-Fock ͑HF͒ selfconsistent approximation ͑with the open possibility of adding perturbative corrections to the correlation effects͒, and lead in general to results that are strongly dependent on the cluster size.…”

Section: Introductionmentioning

confidence: 99%

Interaction between atoms and surfaces: A bond-pair description based on an extended Anderson model

1998

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A bond-pair model Hamiltonian developed previously for systems consisting of interacting atoms is applied to describe atom-surface interactions. By proposing a mixed basis set involving localized adatom orbitals ͕ ␣ ͖ and extended surface states ͕ k ͖, and by application of a mean-field approximation, the Hamiltonian is reduced to the form of the single-particle Anderson model. The resulting model Hamiltonian is free from adjustable parameters. These parameters include both the effects of electronic interactions between the atom and the solid and those arising from the lack of orthogonality between the adsorbate and substrate orbitals. The nonlocal exchange contributions are treated consistently within the Hartree-Fock method, while valencelike and corelike band states are also taken into account. This model is applied to consider the interaction of hydrogen with metals ͑Al, Li, and Na͒. The results for chemisorption are in good agreement with those obtained by other theoretical approaches based on either the density functional theory or embedding cluster methods, as well as with existing experimental data. In addition, the calculation of the shifts and widths of the adsorbate levels in an ample range of separation distances are also in good agreement with those obtained by using atomic physics techniques. ͓S0163-1829͑98͒10031-0͔

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“…For the trimer are not experimental data above the distance of the atoms in clusters, for this reason I present the smallests and sadle point in the potential energy surface for neutral clusters, with B3LYP and LANL1MB, LANL2MB y LANL2DZ bases, with MP2, a DFT/PBE/SDD y DFT/PBE/3-Experimentally, [37,41,42, 51 thoeretic jobs [32,44,56,57] has been see the Jahn efects, more for the 3h D structure and are separate in s optuse triangle and to draw lines structure [25].…”

Section: Neutral Trimer Anions and Cationsmentioning

confidence: 99%

“…Experimentally, [37,41,42,[51][52][53][54][55], and employed the thoeretic jobs [32,44,56,57] has been see the Jahn-Teller structure and are separate in smart, draw lines structure [25]. the electronic configuration is ' 2 ' 1 1 ( ) ( ) a e where ' 1 a are the combination of three sAOs and ' e is the orbital of le binding [57].…”

Section: Neutral Trimer Anions and Cationsmentioning

confidence: 99%

The Electronic Properties of the Silver Clusters in Gas Phase and Water

Popa¹

2015

IJCTC

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Abstract:En this article are presented the theorics work for clarify the structure of all silver cluster in gas phase and water and are compareted the results with experimental data for see which levels of theory describe better the propriety of the silver cluster. Are calculated different value of the bond, ionization potentials and frequencies, electron affinities and binding energy method employed ab initio and relativystic bases. Are optimization with the following levels of theorie: HF/LANL1MB, HF/LANL2MB, HF/LANL2DZ, B3LYP/LANL1MB, B3LYP/LANL2MB, B3LYP/LANL2DZ, MP2/LANL2DZ, DFT/PBE/SDD and DFT/PBE/3-21G**.

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The geometric structures and optical response properties of small NanMg clusters

Cited by 33 publications

References 21 publications

Nonadditive interactions and the relative stability of neutral and anionic silver clusters

Nonadditive interactions and the relative stability of neutral and anionic silver clusters

Interaction between atoms and surfaces: A bond-pair description based on an extended Anderson model

The Electronic Properties of the Silver Clusters in Gas Phase and Water

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