Ab initio calculation of neutral and singly charged Mgn (n⩽11) clusters

Zhang, Jianmin; Duan, Ying-Ni; Xu, Ke; Ji, Vincent; Man, Zhenyong

doi:10.1016/j.physb.2008.03.021

Cited by 22 publications

(11 citation statements)

References 33 publications

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“…Note that the Jellium model has been most successful for explaning the magic number of the simple alkali metal clusters, even for confirming the magic number of the noble metal Au n clusters. For Mg n clusters, the ab initio calculations indicate the magic number N = 4, 10, and 20 for small sized clusters 30,[39][40][41] , which is in agreement with simple Jellium model. However, the finding of new experiment reveals the most intensive peaks in the mass spectra at N = 5, 10, 15, 18, and 20 31 .…”

supporting

confidence: 76%

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Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Zhang

Wang

et al. 2020

Sci Rep

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Bimetallic clusters have aroused increased attention because of the ability to tune their own properties by changing size, shape, and doping. in present work, a structural search of the global minimum for divalent bimetal Be 2 Mg n (n = 1-20) clusters are performed by utilizing CALYPSO structural searching method with subsequent Dft optimization. We investigate the evolution of geometries, electronic properties, and nature of bonding from small to medium-sized clusters. it is found that the structural transition from hollow 3D structures to filled cage-like frameworks emerges at n = 10 for Be 2 Mg n clusters, which is obviously earlier than that of Mg n clusters. the Be atoms prefer the surface sites in small cluster size, then one Be atom tend to embed itself inside the magnesium motif. At the number of Mg larger than eighteen, two Be atoms have been completely encapsulated by caged magnesium frameworks. in all Be 2 Mg n clusters, the partial charge transfer from Mg to Be takes place. An increase in the occupations of the Be-2p and Mg-3p orbitals reveals the increasing metallic behavior of Be 2 Mg n clusters. the analysis of stability shows that the cluster stability can be enhanced by Be atoms doping and the Be 2 Mg 8 cluster possesses robust stability across the cluster size range of n = 1-20. There is s-p hybridization between the Be and Mg atoms leading to stronger Be-Mg bonds in Be 2 Mg 8 cluster. this finding is supported by the multi-center bonds and Mayer bond order analysis. Scientific RepoRtS |(2020) 10:6052 | https://doi.

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supporting

confidence: 76%

“…1. Note that the isomers of Mg n reported by earlier works 29,30,[36][37][38][39][40][41] are reproduced by utilizing CALYPSO structural searching method. The most stable structures of the Mg n clusters obtained in our searches are consistent with previous results.…”

Section: Resultsmentioning

confidence: 79%

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Zhang

Wang

et al. 2020

Sci Rep

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“…The initial cluster geometries were manually constructed based on structures found in the literature. 67,68 All of the CC calculations reported in this work employed restricted Hartree−Fock reference functions for singlets and restricted open-shell Hartree−Fock reference functions for doublets. We used aug-cc-pVnZ and aug-cc-pCVnZ (n = T, Q) correlation-consistent basis sets, 139 where the calculations with pVnZ basis sets correlated only valence electrons and the calculations with the pCVnZ basis sets, which include additional core−valence (CV) polarization functions, correlated all electrons.…”

Section: Methodsmentioning

confidence: 99%

“…Theoretical investigations of magnesium clusters reported to date involve numerous Kohn–Sham density functional theory (DFT) calculations exploiting various exchange-correlation (XC) functionals ,,,,− and several ab initio wave function computations using Hartree–Fock theory, Møller–Plesset (MP) perturbation theory, including the second-order MP2 − and fourth-order MP4 treatments, ,, complete-active-space self-consistent-field (CASSCF) approach, , the coupled-cluster (CC) method , using a popular quasiperturbative CCSD(T) , approximation, ,,,,, and the multireference configuration interaction (MRCI) method . A van der Waals potential for Mg 2 , in which damped dispersion contributions based on C 6 , C 8 , and C 10 coefficients were added to a repulsive potential based on Hartree–Fock calculations, has been reported as well …”

Section: Introductionmentioning

confidence: 99%

Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg_n^0, ± 1, n = 1–7

Duanmu

Roberto‐Neto²,

Machado

et al. 2016

J. Phys. Chem. C

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Equilibrium geometries, binding energies, adiabatic ionization potentials, and adiabatic electron affinities for neutral and singly charged magnesium clusters, Mg n 0, ± 1 , n = 1−7, have been computed using 39 exchange-correlation (XC) functionals in Kohn−Sham density functional theory and several coupled-cluster methods with single, double, and triple excitations, including CCSD(T) for all species, CCSD(2) T and CR-CC(2,3) for species with n = 1−3, and CCSDt, CC(t;3), and CCSDT for species with n = 1 and 2. We have used augmented polarized−valence and polarized−core−valence correlation-consistent basis sets. We have found that the geometry and binding energy of the weakly bound Mg 2 dimer requires a robust treatment of connected triple excitations, represented in this work by the CR-CC(2,3), CC(t;3), and full CCSDT methods, which are more accurate than the popular quasi-perturbative CCSD(T) approximation, but CCSD(T) is sufficiently accurate to be applied to other Mg clusters. We have also demonstrated that for all Mg clusters examined in this study, hybrid XC functionals generally have higher accuracy than local ones, with PW6B95, SOGGA11-X, M11, and PWB6K being the most accurate, both for the geometries and for the binding energies, ionization potentials, and electron-detachment energies.

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“…One may expect Be n clusters and other alkaline‐earth clusters as well to form stable anions in their ground states. As was shown in calculations of Be n and Mg n anion clusters at different levels of theory 6–16, it is really the case, see also the experimental measurements of the photoelectron spectra of Mg

_{n}^{−}

by Bowen et al 17.…”

Section: Introductionmentioning

confidence: 81%

Comparative theoretical study of the electron affinities of the alkaline‐earth clusters: Be_n, Mg_n, and Ca_n (n = 2, 3)

Díaz-Torrejón

Espinosa‐Magaña²,

Kaplan

2010

Int J of Quantum Chemistry

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ABSTRACT:If in atoms only one type of the electron affinity (EA) can be defined, in molecules there are three types of EAs: the vertical electron affinity (VEA), adiabatic electron affinity (AEA), and vertical electron detachment energy (VEDE). These three types of EAs for beryllium, magnesium, and calcium dimers and trimers are calculated at the allelectron MP4(SDTQ) level employing the Dunning-type basis sets. All obtained EAs satisfy the following inequality VEDE Ͼ AEA Ͼ VEA and are quite large to be observed in experiment, especially in the trimer case: VEDE (Be 3 Ϫ ) ϭ 1.63 eV, VEDE (Mg 3 Ϫ ) ϭ 0.72 eV, and VEDE (Ca 3 Ϫ ) ϭ 0.95 eV. The decomposition of VEDE into physical components (Koopmans, relaxation, and correlation) and the atomic orbital population analysis (at the NBO level) are used to elucidate the nature of the outer electron binding in studied anions.

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Ab initio calculation of neutral and singly charged Mgn (n⩽11) clusters

Cited by 22 publications

References 33 publications

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg_n^0, ± 1, n = 1–7

Comparative theoretical study of the electron affinities of the alkaline‐earth clusters: Be_n, Mg_n, and Ca_n (n = 2, 3)

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Ab initio calculation of neutral and singly charged Mgn (n⩽11) clusters

Cited by 22 publications

References 33 publications

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7

Comparative theoretical study of the electron affinities of the alkaline‐earth clusters: Ben, Mgn, and Can (n = 2, 3)

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Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg_n^0, ± 1, n = 1–7

Comparative theoretical study of the electron affinities of the alkaline‐earth clusters: Be_n, Mg_n, and Ca_n (n = 2, 3)