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Growth behaviors and electronic structures of Na and Cu nanoclusters: The role of sp-d hybridization
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In this article, the effects of sp-d hybridization on the atomic and electronic structures of CuN clusters are discussed, which can be characterized into three regimes: planar, layered and 3D structures.Abstract:
Ab initio calculations of the atomic and electronic structures of CuN and NaN (N = 2 - 22) clusters show similar growth behaviors. These can be characterized into 3 regimes: planar, layered and 3D structures. Atomic structures lead to anomalies in the even-odd alternation behavior of the second order energy difference for N = 16 and 17 in both CuN and NaN. The effects of sp-d hybridization on the atomic and electronic structures of CuN clusters are discussed.read more
Citations
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Structure and shape variations in intermediate-size copper clusters.
TL;DR: The evolution of the structure and shape of the preferred configuration of Cu(n), n
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Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2≤N≤75
TL;DR: There is a similarity in the N dependence of the HOMO-LUMO gap between the three metal clusters, it is much stronger between the two noble metal clusters and the magic number is explicitly defined with a new criterion in the framework of total energy calculations.
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Optical absorption of small copper clusters in neon: Cu-n, (n=1-9)
TL;DR: In this paper, optical absorption spectra in the UV-visible range (1.6 eV < ℏω < 5.5 eV) of mass selected neutral copper clusters were measured in a solid neon matrix at 7 K.
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Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2=<N=<75
TL;DR: In this paper, the geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=
Journal ArticleDOI
Stable structures and electronic properties of 6-atom noble metal clusters using density functional theory
TL;DR: In this article, the 6-atom clusters of group IB noble metals have been investigated theoretically using the density functional calculation with a plane-wave basis (CASTEP), and their optimized structures, relative cluster's energies, atomic and bonding populations, spectra of the vibrational frequencies, energy gaps between the highest occupied and the lowest unoccupied molecular orbitals, and average polarizabilities per atom.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Trends in the structure and bonding of noble metal clusters
TL;DR: In this article, the electronic properties and the geometric structure of noble metal clusters were studied and the trend for the cohesive energy, ionization potentials, electron affinities, and highest accupied and lowest unoccupied molecular orbital gap was analyzed in detail for each noble metal and rationalized in terms of two-and three-dimensional electronic shell models.
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Structural and electronic properties of sodium microclusters (n=2–20) at low and high temperatures: New insights from ab initio molecular dynamics studies
TL;DR: In this article, the results of extensive computer simulations of several sodium microclusters, using the Car-Parrinello method (unified density functional theory and molecular dynamics), were presented.
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Symmetry and electronic structure of noble-metal nanoparticles and the role of relativity.
Hannu Häkkinen,Michael Moseler,Oleg Kostko,Nina Morgner,Margarita Astruc Hoffmann,Bernd von Issendorff +5 more
TL;DR: High resolution UV-photoelectron spectra of cold mass selected Cun, Agn, and Aun- with n=53-58 show that only Cu55- and Ag55- exhibit highly degenerate states, a direct consequence of their icosahedral symmetry, as confirmed by density functional theory calculations.
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Characterization of copper clusters through the use of density functional theory reactivity descriptors
Pablo Jaque,Alejandro Toro-Labbé +1 more
TL;DR: In this article, the authors study nine neutral copper clusters through the theoretical characterization of their molecular structures, binding energy, electronic properties, and reactivity descriptors, using density functional theory calculations with a hybrid functional combined with effective core potentials.