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Probing the geometries, relative stabilities, and electronic properties of neutral and anionic AgnSm (n + m ≤ 7) clusters
By calculating the binding energies, fragmentation energies, second-order difference of energies and HOMO-LUMO energy gaps of neutral and anionic AgnSm clusters, the relative stability and electronic property as a function of cluster size are discussed in detail. Expand
Study of the Structural and Electronic Properties of Neutral and Charged Niobium-Doped Silicon Clusters: Niobium Encapsulated in Silicon Cages
We performed systematic structure searches for low energy structures of neutral and singly charged niobium-doped silicon clusters NbSinQ (n = 2–20; Q = 0, ± 1) by means of the CALYPSO structureExpand
Structural and Electronic Properties of Ruthenium-Doped Germanium Clusters
We have performed a global minimum search for the multicharged ruthenium-doped germanium clusters with the formula RuGenq (n = 2–12, q = −2, – 3) using a particle swarm optimization metaheuristicExpand
Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters.
It is demonstrated that the species with a valence count of 8 and 14 appear to be magic numbers with enhanced stability irrespective of component or the charged state. Expand
Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: Sn(Q) (n = 3-20, Q = 0, ±1).
It is shown that the most equilibrium geometries of sulfur clusters are closed three-dimensional (3D) helical rings, which is in agreement with the experimental observations. Expand
Exhaustive exploration of MgBn (n = 10-20) clusters and their anions.
The lowest-lying energy structures and electronic properties of neutral and monoanionic magnesium-boron clusters, in which boron atoms range in size from 10 to 20, are reported in the framework of a CALYPSO structural search and DFT calculations. Expand
Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations
The theoretically predicted vertical and adiabatic detachment energies are in good agreement with the experimental measurements and the excellent agreement between DFT calculations and experiment enables a comprehensive evaluation of the geometrical and electronic structures of ruthenium doped germanium clusters. Expand
Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters
An unbiased structure search for low-lying energetic minima of neutral and charged palladium PdnQ clusters using CALYPSO method in combination with density functional theory (DFT) calculations results in unequivocal structural information to fully solve the global minimum structures. Expand
Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n = 1–8, μ = 0, ±1): insights and perspectives
The structural properties of neutral and charged (FeO)nμ (n = 1–8, μ = 0, ±1) clusters have been studied using an unbiased CALYPSO structure searching method. As a first step, an unbiased searchExpand
Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: An Aromatic Homonuclear Metal Mg17 Cluster.
A detailed chemical bonding analysis distinctly indicates that the Mg17 cluster is the first neutral locally π-aromatic homonuclear all-metal cluster, which perfectly satisfies Hückel's well-known 4N + 2 rule. Expand