The theory of periodic Barlow multi-lattices (X1X2…XN)∞ with Xi ∈ {A, B, C} and ≠ Xi+1 stacked two-dimensional hexagonal close-packed layers is presented used to derive exact lattice sum expressions in terms fast converging Bessel function expansions for inverse power potentials. We describe detail the mathematical properties sphere packings demonstrate that only two basic sums are required all packings. For sticky hard-sphere model an attractive law potential, we find a linear correlation...

By introducing appropriate lattice parameters for a bi-lattice smoothly connecting the hexagonal close-packed (hcp) with cuboidal structures, namely body-centered (bcc) and face centered cubic (fcc) lattices, we were able to map out minimum energy path Burgers-Bain type of phase transition. We demonstrate that three different models applied, i.e. kissing hard-sphere model, Lennard-Jones potential, density functional theory metallic lithium, direct transition is always from hcp fcc separate...

There is renewed interest in studies of muonic atoms, which may provide detailed information on nuclear structure. A major limiting factor the interpretation measurements polarization contribution. We propose a method to determine this contribution hyperfine structure atoms from combination theory and experiment for hydrogenlike ions atoms. Applying ^{203,205}Tl ^{209}Bi, there are H-like ion atom experimental data, we find that these systems small place limit its size less than 10% total...

Abstract Oganesson (Og) is the last entry into Periodic Table completing seventh period of elements and group 18 noble gases. Only five atoms Og have been successfully produced in nuclear collision experiments, with an estimate half‐life for 0. ms. [1] With such a short lifetime, chemical physical properties inevitably to come from accurate relativistic quantum theory. Here, we employ two complementary computational approaches, namely parallel tempering Monte‐Carlo (PTMC) simulations...

An accurate potential energy curve has been derived for the xenon dimer using state-of-the-art relativistic coupled-cluster theory up to quadruple excitations accounting both basis set superposition and incompleteness errors. The data obtained is fitted a computationally efficient extended Lennard-Jones form modified Tang–Toennies function treating short- long-range part separately. vibrational spectrum of Xe2 from numerical solution rovibrational Schrödinger equation subsequently...

Many-body potentials up to fourth order are constructed using nonrelativistic, scalar-relativistic, and relativistic coupled-cluster theory accurately describe the interaction between superheavy oganesson atoms. The obtained distance-dependent energy values were fitted extended two-body Lennard-Jones three-body Axilrod-Teller-Muto potentials, with fourth-order term treated through a classical long-range Drude dipole model. From these spectroscopic constants for dimer solid-state properties...

Abstract Oganesson (Og) is the most recent addition to Group 18. Investigations of its atomic electronic structure have unraveled a tremendous impact relativistic effects, raising question whether heaviest noble gas lives up position in periodic table. To address issue, we explore bulk Og by means Kohn–Sham density functional theory and many‐body perturbation form GW method. Calculating band noble‐gas solids from Ne Og, demonstrate excellent agreement for gaps experimentally known Xe provide...

Analytical formulas are derived for the zero-point vibrational energy and anharmonicity corrections of cohesive mode Grüneisen parameter within Einstein model cubic lattices (sc, bcc, fcc) hexagonal close-packed structure. This extends work done by Lennard-Jones Ingham in 1924, Corner 1939, Wallace 1965. The based on description two-body contributions an inverse power expansion (extended potential). These make use three-dimensional lattice sums, which can be transformed to fast converging...

There are infinitely many distinguishable dense sphere packings in dimension three (Barlow structures) with maximum packing density of ρ = π/√18. While Hales [Hales, T. C. Ann. Math. 2005, 162, 1065–1185.] proved that the most cubic cannot be surpassed, it is currently not known how infinite possibilities densely packed Barlow structures different sequences hexagonal close layers energetically related compared to well-known face centered (fcc) and (hcp) structures. We demonstrate that, for a...

The solid-to-liquid phase transition for krypton and xenon is studied by means of parallel-tempering Monte Carlo simulations based on an accurate description the atomic interactions within a many-body ansatz using relativistic coupled-cluster theory. These high-level data were subsequently fitted to computationally efficient extended Lennard-Jones Axilrod-Teller-Muto types interaction potentials. Solid-state calculations demonstrate that decomposition energy converges well heavier rare gas...

State-of-the-art relativistic coupled-cluster theory is used to construct many-body potentials for the noble-gas element radon determine its bulk properties including solid-to-liquid phase transition from parallel tempering Monte Carlo simulations through either direct sampling of or a finite cluster approach. The calculated melting temperature are 200(3) K and 200(6) extrapolation values, respectively. This in excellent agreement with often debated (but widely cited) only available value...

As early as 1975, Pitzer suggested that copernicium, flerovium, and oganesson are volatile substances behaving like noble gas because of their closed-shell configurations accompanying relativistic effects. It is, however, precarious to predict the chemical bonding physical behavior a solid by knowledge its atomic or molecular properties only. Copernicium have been analyzed very recently our group. Both predicted be semiconductors with rather low melting boiling points, which may justify...

Abstract Oganesson (Og) ist die jüngste Ergänzung der Gruppe 18 des Periodensystems. Untersuchungen Elektronenstruktur von Og‐Atomen haben einen enormen Einfluss relativistischer Effekte aufgezeigt und damit Frage aufgeworfen, ob das schwerste Edelgas seiner Stellung im Periodensystem gerecht wird. Um diese zu beantworten, untersuchen wir hier Edelgaskristalle mittels Kohn‐Sham‐Dichtefunktionaltheorie Vielteilchen‐Störungstheorie in Form GW‐Methode. Für elektronischen Bandlücken bekannten...

The normal boiling point (NBP) is a fundamental property of liquids and marks the intersection Gibbs energies liquid gas-phase at ambient pressure. This work provides first comprehensive demonstration calculation points atomic through first-principles molecular-dynamics simulations. To this end, thermodynamic integration (TDI) perturbation theory (TPT) are combined with density-functional (DFT) Hamiltonian, which absolute energies, internal entropies an accuracy few meV/atom. Linear...

Abstract The chemical nature and aggregate state of superheavy copernicium (Cn) have been subject speculation for many years. While strong relativistic effects render Cn chemically inert, which led Pitzer to suggest a noble‐gas‐like behavior in 1975, Eichler co‐workers 2008 reported substantial interactions with gold surface atom‐at‐a‐time experiments, suggesting metallic character solid state. Herein, we explore the physicochemical properties by means first‐principles free‐energy...

Abstract Oganesson (Og) stellt den letzten Eintrag ins Periodensystem dar. Es vervollständigt damit die siebte Periode sowie Gruppe 18 der Edelgase. Bisher konnten lediglich fünf Og‐Atome in aufwändigen Teilchenbeschleunigerexperimenten erzeugt werden. Aufgrund außerordentlich kurzen Halbwertszeit von 0. ms für Og [1] können Aussagen bezüglich chemischer und physikalischer Eigenschaften nur mittels relativistischer Quantentheorien gemacht In dieser Arbeit verwenden wir zwei komplementäre...

Abstract Moderne, relativistische Coupled‐Cluster‐Methoden wurden verwendet, um Mehrkörperpotentiale des Edelgaselements Radon zu konstruieren und mit Parallel‐Tempering‐Monte‐Carlo‐Simulationen seine Festkörpereigenschaften, darunter den Phasenübergang von fest flüssig, studieren. Als Schmelztemperaturen in Simulationen ganzen Festkörpers durch Extrapolation finiten Clustern 200(3) K bzw. 200(6) bestimmt. Dies ist hervorragender Übereinstimmung dem oft angezweifelten (aber weitläufig...

The diffusionless martensitic phase transition from a hexagonal close-packed (hcp) arrangement to the face-centered (fcc) and subsequently body-centered cubic (bcc) lattice is discussed for Lennard-Jones solid. associated vectors construct underlying bi-lattice Burgers-Bain-type of transformation require minimum four parameters $(a,\alpha,\beta,\gamma=c/a)$ describing, beside change in base $a$ $c$, shear force acting on plane through parameter $\alpha$, sliding middle layer original AB...

There is renewed interest in studies of muonic atoms, which may provide detailed information on nuclear structure. A major limiting factor the interpretation measurements polarization contribution. We propose a method to determine this contribution hyperfine structure atoms from combination theory and experiment for hydrogenlike ions atoms. Applying $^{203,205}$Tl $^{209}$Bi, there are H-like ion atom experimental data, we find that these systems small, place limit its size less than $10\%$...