Structural, bonding, and superhalogen properties of Au4X 4 −/0 (X = F, Cl, Br, and I) clusters

Lu, Sheng-Jie; Wu, Li-Shun; Lin, Feng

doi:10.1007/s00214-019-2442-1

Cited by 5 publications

(3 citation statements)

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“…The structures and physical properties of transition-metal-doped clusters including the transition-metal oxides and hydroxides nanoclusters are one of the hotspots [22][23][24][25]. Wang et al investigated the total and local magnetic moments of the most stable [TM 13 @Au 20 ] − clusters using density functional theory implemented in the DMol 3 package, and they pointed out that the transition-metal atom could enhance or attenuate the total magnetic moments [26].…”

Section: Introductionmentioning

confidence: 99%

Structures, Electronic, and Magnetic Properties of CoKn (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation

et al. 2023

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Transition-metal-doped clusters have long been attracting great attention due to their unique geometries and interesting physical and/or chemical properties. In this paper, the geometries of the lowest- and lower-energy CoKn (n = 2–12) clusters have been screened out using particle swarm optimization and first principles relaxation. The results show that except for CoK2 the other CoKn (n = 3–12) clusters are all three-dimensional structures, and CoK7 is the transition structure from which the lowest energy structures are cobalt atom-centered cage-like structures. The stability, the electronic structures, and the magnetic properties of CoKn clusters (n = 2–12) clusters are further investigated using the first principles method. The results show that the medium-sized clusters whose geometries are cage-like structures are more stable than smaller-sized clusters. The electronic configuration of CoKn clusters could be described as 1S1P1D according to the spherical jellium model. The main components of petal-shaped D molecular orbitals are Co-d and K-s states or Co-d and Co-s states, and the main components of sphere-like S molecular orbitals or spindle-like P molecular orbitals are K-s states or Co-s states. Co atoms give the main contribution to the total magnetic moments, and K atoms can either enhance or attenuate the total magnetic moments. CoKn (n = 5–8) clusters have relatively large magnetic moments, which has a relation to the strong Co-K bond and the large amount of charge transfer. CoK4 could be a magnetic superatom with a large magnetic moment of 5 μB.

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Section: Introductionmentioning

confidence: 99%

Structures, Electronic, and Magnetic Properties of CoKn (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation

et al. 2023

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“…Shortly afterward, the EA value of the BO 2 superhalogen (Zhai et al, 2007) and the VDE value of the MX 3 − (M = Be, Mg, Ca; X = Cl, Br) superhalogen anion (Elliott et al, 2005) were determined by the same experimental means. During subsequent studies on superhalogens and their corresponding anions, the central atom M of MX k+1 formula was no longer limited to the main group metal atoms (Anusiewicz et al, 2003;Elliott et al, 2005), and the transition metal atoms (Gutsev et al, 1999;Gutsev et al, 2001;Yang et al, 2003), coinage metal atoms (Feng et al, 2011;Lu et al, 2019), and nonmetal atoms (Arnold et al, 2002) could act as central atoms to construct superhalogens. In addition, the researchers found that increasing the number of central atoms benefits the dispersion of extra negative charges without increasing the repulsion between ligands.…”

Section: Introductionmentioning

confidence: 99%

Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br)

Yang

et al. 2022

Front. Chem.

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A series of hetero-binuclear superatom motifs involving chloride/bromide ligands, that is, MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br) anions, have been characterized by using many-body perturbation theory calculations. Large vertical electron detachment energies (VDEs, 5.470–6.799 eV) confirm the superhalogen identity of these anions. A larger VDE value can be obtained by introducing small M or large M′ central atoms and small halogen ligand atoms. Thus, one isomer of LiCaCl4− possesses the largest VDE value. Besides, when the extra electron is shared by all ligand atoms or three bridging ligand atoms, the isomers have relatively larger VDE values.

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“…Such kind of clusters are regarded as superatoms. , They usually have high thermodynamic stability, providing an entirely new “third dimension” to the traditional periodic table of elements. , Compared with single atoms, one advantage of superatoms is that their physical and chemical properties can be easily controlled by varying their size and composition, which enables the bottom-up synthesis of materials with novel nanostructures and tailored properties. , Superhalogen is a typical class of superatom whose electron affinity (EA) is even larger than that of a chlorine atom, which has the largest EA in the elements table . A large variety of superhalogens have been discovered experimentally or theoretically. − In recent years, magnetic superatoms have attracted increasing research interests from the scientific community. − The general strategy for designing magnetic superatoms is based on transition-metal atoms that have partially filled localized d orbitals . For example, superatoms VNa 8 and VNa 9 have been found to behave like single Mn and Cr atoms, respectively .…”

Section: Introductionmentioning

confidence: 99%

Endohedral Metallofullerene M₂@C₈₀: A New Class of Magnetic Superhalogen

Jiang

Zhang

et al. 2019

J. Phys. Chem. C

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Superhalogen is a special class of atomic clusters whose electron affinity is larger than that of chlorine atom, which has the largest electron affinity in the periodic table of elements. In this paper, we report the fabrication of a new class of magnetic superhalogen by encapsulating two rareearth metal atoms into the I h symmetrical C 80 fullerene. The as-produced metallofullerene has an electronic configuration of M 2 5+ @C 80 5− . The addition of an extra electron to the molecule leads to the formation of a highly stable structure M 2 5+ @C 80 6− . Density functional theory calculations reveal that M 2 @C 80 has a larger electron affinity than the chlorine atom. Thus, M 2 @C 80 can be classified as superhalogen. The magnetic properties of the M 2 @C 80 superhalogens are associated with the single-electron metal−metal molecular orbital and the partially filled f electron shell of the metal atoms. Electron spin resonance measurement discloses the paramagnetic character of Y 2 @C 80 − and the strong coupling effect between the unpaired electron and the Y nuclei. The outer fullerene cage provides a suitable environment for protecting the unconventional valence and spin states of the inner metal atoms. A variety of superhalogens with distinct magnetic properties can be obtained by encapsulating different lanthanide metal atoms into the C 80 fullerene. Such superhalogens can serve as building blocks of materials with tailored magnetic properties.

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Structural, bonding, and superhalogen properties of Au4X 4 −/0 (X = F, Cl, Br, and I) clusters

Cited by 5 publications

References 52 publications

Structures, Electronic, and Magnetic Properties of CoKn (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation

Structures, Electronic, and Magnetic Properties of CoKn (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation

Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br)

Endohedral Metallofullerene M₂@C₈₀: A New Class of Magnetic Superhalogen

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Structural, bonding, and superhalogen properties of Au4X 4 −/0 (X = F, Cl, Br, and I) clusters

Cited by 5 publications

References 52 publications

Structures, Electronic, and Magnetic Properties of CoKn (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation

Structures, Electronic, and Magnetic Properties of CoKn (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation

Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br)

Endohedral Metallofullerene M2@C80: A New Class of Magnetic Superhalogen

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Endohedral Metallofullerene M₂@C₈₀: A New Class of Magnetic Superhalogen