Structure and donor–acceptor properties of Au12M (M = Hf, Ta, W, Re, and Os) intermetallic clusters

Yarzhemsky, V. G.; Kazaryan, М. A.; Dyakov, Yuri A.; Izotova, V. O.; Kosheleva, O. K.

doi:10.1134/s0036023617010235

Cited by 6 publications

(1 citation statement)

References 17 publications

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“…Again, the I h configuration was found as the lowest energy structure for these clusters from both DFT calculations considering I h , O h , and D 5 h structures and the comparison between the simulated photoelectron spectra and the measured ones. Other calculations on 18-electron systems of M@Au 12 with M = Cr, Mn + , Zr 2– , Nb – , Mo, Tc + , Ru 2+ , Hf 2– , Ta – , W, Re + , and Os 2+ − were also studied. Most of them have the lowest energy structures with I h symmetry, while Cr@Au 12 , Tc@Au 12 + , and Mn@Au 12 + have O h , O h , and T d GSs, respectively.…”

Section: Introductionmentioning

confidence: 99%

Structure Evolution of Transition Metal-doped Gold Clusters M@Au₁₂ (M = 3d–5d): Across the Periodic Table

Wang

et al. 2020

J. Phys. Chem. C

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The comprehensive genetic algorithm (CGA) incorporated with density functional theory (DFT) calculations were used for a global search of the potential energy surfaces of M@Au 12 (M = 3d−5d) clusters. The feasibility of the revTPSS functional was confirmed by comparison between experimental and calculated data such as bond lengths and vibrational frequencies of transition metal dimers. We found the ground state structures of Mo/W@Au 12 clusters to be the perfect icosahedron cage. The V/Nb/Ta/Tc/ Re@Au 12 clusters were found to have the distorted icosahedron cages owing to Jahn− Teller effects. The lowest energy structures of Sc/Ti/Cr/Mn/Fe/Co/Ru/Rh/Ir@Au 12 have the perfect or distorted magnetic cuboctahedron cages, which can be explained by a 14-electron rule in a cuboctahedral ligand field (M 2+ @Au 12 2− ). Y/Zr/La/Hf@Au 12 clusters have the half-cage ground states, while Ni/Cu/Zn/Pt/Ag/Cd/Pd/Au/HgAu 12 clusters have oblate ground states. The scalar relativistic X2C method combined with revTPSS/TZP were used to calculate the energy difference between the magnetic cuboctahedron ground state and the icosahedron isomers of Cr@Au 12 using energy decomposition analysis-natural orbitals for chemical valence. The magnetic M 2+ @Au 12 2− model was found to significantly enhance the d orbital interactions of transition metal atoms and reduce Pauli repulsion, resulting in magnetic cuboctahedra as the more stable structures.

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Section: Introductionmentioning

confidence: 99%

Structure Evolution of Transition Metal-doped Gold Clusters M@Au₁₂ (M = 3d–5d): Across the Periodic Table

Wang

et al. 2020

J. Phys. Chem. C

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Structure and Thermodynamic Stability of Rhenium and Ruthenium Oxoalkoxo Derivatives MxN4 – xO6(OMе)10 (M, N = Re, Ru; x = 4–0)

Буданова

Дробот

Yarzhemsky

et al. 2018

Russ. J. Inorg. Chem.

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Chemical Properties of Gold Clusters as Dependent on the Structure and Doping by 5d Elements

Yarzhemsky

Dyakov

Изотов

et al. 2019

Russ. J. Inorg. Chem.

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Structure and donor–acceptor properties of Au12M (M = Hf, Ta, W, Re, and Os) intermetallic clusters

Cited by 6 publications

References 17 publications

Structure Evolution of Transition Metal-doped Gold Clusters M@Au₁₂ (M = 3d–5d): Across the Periodic Table

Structure Evolution of Transition Metal-doped Gold Clusters M@Au₁₂ (M = 3d–5d): Across the Periodic Table

Structure and Thermodynamic Stability of Rhenium and Ruthenium Oxoalkoxo Derivatives MxN4 – xO6(OMе)10 (M, N = Re, Ru; x = 4–0)

Chemical Properties of Gold Clusters as Dependent on the Structure and Doping by 5d Elements

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Structure and donor–acceptor properties of Au12M (M = Hf, Ta, W, Re, and Os) intermetallic clusters

Cited by 6 publications

References 17 publications

Structure Evolution of Transition Metal-doped Gold Clusters M@Au12 (M = 3d–5d): Across the Periodic Table

Structure Evolution of Transition Metal-doped Gold Clusters M@Au12 (M = 3d–5d): Across the Periodic Table

Structure and Thermodynamic Stability of Rhenium and Ruthenium Oxoalkoxo Derivatives MxN4 – xO6(OMе)10 (M, N = Re, Ru; x = 4–0)

Chemical Properties of Gold Clusters as Dependent on the Structure and Doping by 5d Elements

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Structure Evolution of Transition Metal-doped Gold Clusters M@Au₁₂ (M = 3d–5d): Across the Periodic Table

Structure Evolution of Transition Metal-doped Gold Clusters M@Au₁₂ (M = 3d–5d): Across the Periodic Table