Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114

2010/10/08 by Andreas Hermann, J. Furthmüller, H. W. Gäggeler +1 · 3 citations
Physics and Astronomy · Materials Science · #Advanced Chemical Physics Studies #Boron and Carbon Nanomaterials Research #Rare-earth and actinide compounds #Physics #Relativistic quantum chemistry #Atomic physics #Atom (system on chip) #Carbon group #Charge (physics) #Spin (aerodynamics) #Effective nuclear charge #Condensed matter physics #Group (periodic table) #Electron #Thermodynamics #Quantum mechanics

paper · pdf · doi:10.1103/physrevb.82.155116

openalex publication_date 2010/10/08 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/22

Abstract

Spin-orbit effects approximately scale like Z² and therefore become very important in the bonding of the heavier p-group elements in the periodic table. Here we show by first-principles density-functional calculations that such effects substantially lower the cohesive energy for solid lead and Uuq (ununquadium, eka-lead, nuclear charge 114), by 2.5 eV/atom for the latter and causing a structural change from face-centered cubic at the scalar relativistic to hexagonal close packed at the spin-orbit coupled level of theory. This implies that unlike lead (cohesive energy E_coh=2.02 eV/atom), Uuq is weakly bound (E_coh=0.5 eV/atom), and even less so than solid mercury (E_coh=0.7 eV/atom), underpinning the original hypothesis by Pitzer in 1975 [K. Pitzer, J. Chem. Phys. 63, 1033 (1975)] that spin-orbit effects lead to chemical inertness of Uuq.

Citations

• Projector augmented-wave method
• Element 118: The First Rare Gas with an Electron Affinity
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Synthesis of a New Element with Atomic NumberZ=117
• Special points for Brillouin-zone integrations
• Chemical characterization of element 112
• Are elements 112, 114, and 118 relatively inert gases?
• Electron affinity of element 114, with comparison to Sn and Pb
• Relativistic effects in mercury: Atom, clusters, and bulk
• Spin−Orbit Effects, VSEPR Theory, and the Electronic Structures of Heavy and Superheavy Group IVA Hydrides and Group VIIIA Tetrafluorides. A Partial Role Reversal for Elements 114 and 118
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Relativistic effects in structural chemistry
• Is Eka‐Mercury (Element 112) a Group 12 Metal?
• Thermochemical and Physical Properties of Element 112
• Heaviest nuclei from48Ca-induced reactions
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Cited by

• Superheavy Element Flerovium (Element 114) Is a Volatile Metal
• Physical properties of the6d-series elements from density functional theory: Close similarity to lighter transition metals
• Flerovium [wikipedia]

Related

• Influence of spin-orbit coupling on chemical bonding
• Spin-orbit coupling in the actinide elements: a critical evaluation of theoretical equilibrium volumes
• Effect of the spin-orbit interaction on thermodynamic properties of liquid uranium
• First-Principles Calculation of the Structure of Mercury
• Chemical Bonding of Main‐Group Elements