Electron density functional method for molecular system calculations

Gadiyak, G. V.; Morokov, Yu. N.; Mukhachev, A. G.; Чернов, С. В.

doi:10.1007/bf00746425

Cited by 12 publications

(8 citation statements)

References 9 publications

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“…The bond lengths of Ge2, Ag2, Au2 and Cu2 were calculated to be 2.450, 2.595, 2.627, and 2.280 Å respectively. These values are in good agreement with the experimental data of 2.57 (Ref [41]) and 2.44 Å (Ref [42]) for Ge2, 2.53 Å for Ag2 (Ref [43]), 2.47 Å for Au2 (Ref [44]), and 2.22 Å for Cu2 (Ref [45]). The binding energy per atom, calculated to be 1.44, 1.07, 1.37 and 1.13 eV for Ge2, Ag2, Au2 and Cu2 respectively, are also in good agreement with both theoretical and experimental data 11,26,[46][47] .…”

Section: Computational Methodologysupporting

confidence: 90%

Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters

2018

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Structures, energetics, and electronic properties of noble metal-doped germanium (MGe with M = Cu, Ag, Au; n = 1-19) clusters are systematically investigated by using the density functional theory (DFT) approach. The endohedral structures in which the metal atom is encapsulated inside of a germanium cage appear at n = 10 when the dopant is Cu and n = 12 for M = Ag and Au. While Cu doping enhances the stability of the corresponding germanium frame, the binding energies of AgGe and AuGe are always lower than those of pure germanium clusters. Our results highlight the great stability of the CuGe cluster in a D structure and, to a lesser extent, that of AgGe and AuGe, which exhibits a hollow cage-like geometry. The sphere-type geometries obtained for n = 10-15 present a peculiar electronic structure in which the valence electrons of the noble metal and Ge atoms are delocalized and exhibit a shell structure associated with the quasi-spherical geometry. It is found that the coinage metal is able to give both s- and d-type electrons to be reorganized together with the valence electrons of Ge atoms through a pooling of electrons. The cluster size dependence of the stability, the frontier orbital energy gap, the vertical ionization potentials, and electron affinities are given.

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Section: Computational Methodologysupporting

confidence: 90%

Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters

2018

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“…At the present level of calculation, the bond length of Ge2 is found to be 2.450 Å, in agreement with the experimental value of 2.44 Å [46]. That of Ir2 was calculated at 2.353 Å, compared to the experimental value of 2.35 Å [47].…”

Section: Computational Methodologysupporting

confidence: 86%

Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters

2021

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First principles calculations are performed to investigate the structural and electronic properties of small IrGen (n = 1-20) clusters. Cage-like configurations where the iridium atom is encapsulated inside a germanium cage are predicted to be favored for n ≥ 12. Doping Ir atom enhances the stability of the corresponding germanium frame. Our results highlight the great stability of IrGe13 which presents a high-symmetry cage like geometry and a peculiar electronic structure in which the valence electrons of Ir and Ge atoms are delocalized and exhibit a shell structure. Absorption spectra, vertical ionization potentials and electron affinities are also calculated and discussed.

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“…At the present level of calculation, the bond lengths of Ge2 was found to be 2.450 Å, in good agreement with the estimated experimental data of 2.44 Å [44]. The binding energy per atom, calculated to be 1.44 eV which is also in good agreement with both theoretical [6,9,21] and experimental (~1.35 eV) [45] data.…”

Section: ∆E (Ev) = E(lumo)-e(homo)supporting

confidence: 87%

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

2019

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The structural, electronic and magnetic properties of niobium and tantalum doped germanium clusters MGen (M = Nb, Ta and n = 1-19) are investigated by first principles calculations within the Density Functional Theory approach (DFT). The growth pattern behaviors, stabilities, and electronic properties are presented and discussed. Endohedral cagelike structures in which the metal atom is encapsulated are favored for n ≥ 10. The doping metal atom contributes largely to strengthen the stability of the germanium cage-like structures with the binding energy ordered as follows BE(Gen+1) < BE (VGen) < BE(NbGen) < BE(TaGen). Our results highlight the relative high stability of NbGe15, TaGe15 and VGe14.

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Electron density functional method for molecular system calculations

Cited by 12 publications

References 9 publications

Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters

Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters

Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

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