Physical properties of RbAu compound

Aycibin, Murat; Doğan, Emel Kilit; Gülebağlan, Sinem Erden; Secuk, Mehmet Nurullah; Erdinç, Bahattin; Akkuş, Harun

doi:10.1016/j.cocom.2014.10.004

Cited by 11 publications

(5 citation statements)

References 24 publications

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“…Such materials show mostly gaps or pseudo‐gaps in the electronic density of states (DOS) near the Fermi level. Compounds of late transition metals and alkaline or earth alkaline metals (e. g., Cs 2 Pt, [10] RbAu [11] ) or with elements belonging to the p block (e. g., FeGa 3, [12] RuGa 3 [13] ) can also show a gap at the Fermi level. While in the first family ‐aurides and platinates – the gap may be large here, it is essentially smaller in the second family.…”

Section: Introductionmentioning

confidence: 99%

Be₃Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

Agnarelli¹,

Prots²,

Schmidt³

et al. 2022

ChemistryOpen

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The new phase Be 3 Ru crystallizes with TiCu 3 -type structure (space group Pmmn (59), a = 3.7062(1) Å, b = 4.5353(1) Å, c = 4.4170(1) Å), a coloring variant of the hexagonal closest packing (hcp) of spheres. The electronic structure revealed that Be 3 Ru has a pseudo-gap close to the Fermi level. A strong charge transfer from Be to Ru was observed from the analysis of electron density within the Quantum Theory of Atoms in Molecules (QTAIM) framework and polar three-and four-atomic BeÀ Ru bonds were observed from the ELIÀ D (electron localizability indicator) analysis. This situation is very similar to the recently investigated Be 5 Pt and Be 21 Pt 5 compounds. The unusual crystal chemical feature of Be 3 Ru is that different charged species belong to the same closest packing, contrary to typical inorganic compounds, where the cationic components are located in the voids of the closest packing formed by anions. Be 3 Ru is a diamagnet displaying metallic electrical resistivity.

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Section: Introductionmentioning

confidence: 99%

Be₃Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

Agnarelli¹,

Prots²,

Schmidt³

et al. 2022

ChemistryOpen

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“…It is worth mentioning that some alkali metal aurides, including KAu, RbAu, and CsAu, are semiconductors [ 19 , 20 , 21 , 22 ], whose bandgaps range from 0.1 eV for KAu to 1.0 eV for CsAu crystallizing in a CsCl-type structure [ 20 ], albeit the fact that all the constituent elements are typical metals. This anomaly can be understood as alkali metals with relatively low electronegativities dramatically donating valence electrons to Au and showing ionic-compound-like features in the forming compounds.…”

Section: Introductionmentioning

confidence: 99%

Crystal Structures and Electronic Properties of BaAu Compound under High Pressure

Wang

Sun

et al. 2022

Materials

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The investigations of Au-bearing alloy materials have been of broad research interest as their relevant features exhibit significant advantages compared with pure Au. Here, we extensively investigate the compression behaviors of BaAu compounds via first-principles calculations and find that a high-pressure cubic phase is calculated to be stable above 12 GPa. Further electronic calculations indicate that despite the low electronegativity of Ba, Fd-3m-structured BaAu exhibits metallic characteristics, which is different from those of semiconducting alkali metal aurides that possess slight characteristics of an ionic compound. These findings provide a step toward a further understanding of the electronic properties of BaAu compounds and provide key insight for exploring the other Au-bearing alloy materials under extreme conditions.

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“…Напыление атомов щелочных металлов на поверхность Au приводит сначала к адсорбции атомов щелочных металлов, а затем за счет диффузии атомов щелочного металла вглубь золота приводит к формированию интерметаллидов золото-щелочный металл [3][4][5]. Полученные таким [8][9][10][11][12][13].…”

Section: Introductionunclassified

Electron-Stimulated Desorption of Rubidium Atoms Adsorbed on the Surface of Gold-Rubidium Intermetallide

Кузнецов¹,

Lapushkin²

2022

Physical and Chemical Aspects of the Study of Clusters, Nanostructures and Nanomaterials

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Проведен расчет плотности состояний различной толщины 2D-слоев интерметаллида RbAu. 2D-слои интерметаллида RbAu моделировались суперячейками RbAu (111) 2x2x2. Для монослойного 2D-слоя интерметаллида RbAu установлено наличие запрещенной зоны с шириной 2,70 эВ. Увеличение толщины 2D-слоев интерметаллида RbAu до трех монослоев показал уменьшение ширины запрещенной зоны до 0,8 эВ. Дальнейшее увеличение толщины 2D-слоев интерметаллида RbAu приводит к исчезновению запрещенной зоны, что указывает на переход полупроводник - металл для 2D-слоя интерметаллида RbAu толщиной четыре монослоя. Валентная зона 2D-слоя интерметаллида RbAu сформирована в основном Au 5d электронами, с незначительным вкладом Au 6s и Au 6p электронов. Зона проводимости RbAu образована в основном Au 6p электронами с незначительным вкладом электронов Rb 5s. The calculation of the density of states of various thicknesses of the 2D-layers of the intermetallic compound RbAu has been carried out. 2D-layers of intermetallic compound RbAu are simulated by supercells RbAu (111) 2x2x2. For a monolayer 2D-layer of an intermetallic compound RbAu the presence of a bandgap with a width of 2,70 eV has been established. An increase in the thickness of the 2D-layers of the intermetallic compound RbAu to three monolayers showed a decrease in the bandgap to 0,80 eV. A further increase in the thickness of the 2D-layers of the intermetallic compound RbAu leads to the disappearance of the band gap, which indicates a semiconductor-metal transition for the 2D-layer of the intermetallic compound RbAu with a thickness of four monolayers. The valence band of the 2D-layer of the intermetallic compound RbAu is formed mainly by Au 5d electrons, with an insignificant contribution from Au 6s and Au 6p electrons. The conduction band of RbAu is formed mainly by Au 6p electrons with an insignificant contribution of electrons Rb 5s.

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Physical properties of RbAu compound

Cited by 11 publications

References 24 publications

Be₃Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

Be₃Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

Crystal Structures and Electronic Properties of BaAu Compound under High Pressure

Electron-Stimulated Desorption of Rubidium Atoms Adsorbed on the Surface of Gold-Rubidium Intermetallide

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Physical properties of RbAu compound

Cited by 11 publications

References 24 publications

Be3Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

Be3Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

Crystal Structures and Electronic Properties of BaAu Compound under High Pressure

Electron-Stimulated Desorption of Rubidium Atoms Adsorbed on the Surface of Gold-Rubidium Intermetallide

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Product

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Be₃Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

Be₃Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms