Search results for "Electron shell"
showing 10 items of 18 documents
The Basics of Nuclear Chemistry and Radiochemistry: An Introduction to Nuclear Transformations and Radioactive Emissions
2019
Radiopharmaceutical chemistry and nuclear medicine make use of radioactive elements and compounds labeled with them. This chapter describes the fundamentals of radioactivity in the context of life sciences. It addresses principal questions such as: What is the composition of an atomic nucleus and what are the forces which hold nucleons bound within the nucleus? Even so, some nuclei are stable, and many others are not—why? The fate of unstable nuclei is transforming into more stable nucleon configurations—but what are the basic pathways to do so? What’s going on inside the nucleus? What are the energetics and velocities of these transformations? And finally, the various changes inside the nu…
Electronic Structure and Bonding of Icosahedral Core–Shell Gold–Silver Nanoalloy Clusters Au144–xAgx(SR)60
2011
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy" clusters Au_(144-x)Ag_x(SR)_60 were reported. Here, density functional theory is used for electronic structure and bonding in Au_(144-x)Ag_x(SR)_60 based on a structural model of the icosahedral Au_144(SR)_60 that features a 114-atom metal core with 60 symmetry-equivalent surface sites, and a protecting layer of 30 RSAuSR units. In the optimal configuration the 60 surface sites of the core are occupied by silver in Au_84Ag_60(SR)_60. Silver enhances the electr…
A 58-electron superatom-complex model for the magic phosphine-protected gold clusters (Schmid-gold, Nanogold®) of 1.4-nm dimension
2011
We have re-investigated the structural identity of the famous gold-phosphine-halide Au:PR3:X compound having 55–69 gold atoms and core size of 1.4 nm (similar to “Schmid gold” or Nanogold®) from the viewpoint of the Superatom-Complex (SAC) model for ligand protected metal clusters, and in consideration of the ligand-adatom groups observed previously for the structurally known 39-atom cluster [Au39(PR3)14Cl6]−1. Density functional theory is used to define the formation energy of various compositions and structures, enabling a comparison of the stability of different cluster-sizes. In agreement with the SAC model, we find a strong correlation between optimal energy and delocalized electron sh…
Oxygen K-shell spectroscopy of isolated progressively solvated peptide
2020
Gas-phase near-edge X-ray-absorption fine structure (NEXAFS) action spectroscopy around the oxygen K-edge and mass spectrometry were employed to probe isolated substance P (SP) molecular ions, both bare and progressively solvated with 4 and 11 water molecules. Detailed mass spectra of bare and hydrated precursors are presented for the resonant photon energy of 532 eV that corresponds to O1s --> pi(amide)* core excitation, triggering resonant Auger decay and fragmentation from the ionized radical molecular system. The fragmentation pattern of doubly protonated SP hydrated with 4 water molecules clearly shows a series of abundant doubly charged backbone fragments, as well as triply charged pr…
55-Atom clusters of silver and gold: Symmetry breaking by relativistic effects
2006
Abstract Anionic 55-atom clusters of gold and silver are studied using density functional theory, scalar relativistic ab initio pseudopotentials and self-consistent generalized gradient corrections. An almost perfect icosahedron is found to be the clear ground state of Ag 55 - , and its electronic density of states agrees almost perfectly with recently measured high-resolution photoelectron spectra, up to the magnitude of the splitting of the highest free-electron shells by the Ih crystal field. A comparison between theory and a recent experiment allows one to assign icosahedral-based structures also for the Ag 57 - cluster. On the other hand, the Au 55 - cluster has several close-lying low…
Photoinduced dissociation of anionic and electron detachment of dianionic gold clusters by use of a laser pointer
2002
Abstract Size-selected anionic and dianionic gold clusters have been stored in a Penning trap and irradiated with the green light of a laser pointer. As examples of special interest, the systems Au 7 − and Au 29 2− have been chosen. In particular, Au 7 − , a small gold cluster with closed electron shell, is observed to decay into Au 6 − and Au 5 − with a decay pathway branching ratio similar to that of Au 9 + . The dianionic cluster Au 29 2− shows electron detachment upon photoexcitation. This observation is in agreement with independent experiments [Stoermer et al., Int. J. Mass Spectrom. 201 (2001) 63], where Au 29 2− is found to be the smallest dianion produced by neutral monomer evapora…
Co-crystallization of atomically precise metal nanoparticles driven by magic atomic and electronic shells
2018
This paper reports co-crystallization of two atomically precise, different-size ligand-stabilized nanoclusters, a spherical (AuAg)267(SR)80 and a smaller trigonal-prismatic (AuAg)45(SR)27(PPh3)6 in 1:1 ratio, characterized fully by X-ray crystallographic analysis (SR = 2,4-SPhMe2). The larger cluster has a four concentric-shell icosahedral structure of Ag@M12@M42@M92@Ag120(SR)80 (M = Au or Ag) with the inner-core M147 icosahedron observed here for metal nanoparticles. The cluster has an open electron shell of 187 delocalized electrons, fully metallic, plasmonic behavior, and a zero HOMO-LUMO energy gap. The smaller cluster has an 18-electron shell closing, a notable HOMO-LUMO energy gap and…
Pressure effects on the electronic and optical properties ofAWO4wolframites (A =Cd, Mg, Mn, and Zn): The distinctive behavior of multiferroic MnWO4
2012
The electronic band-structure and band-gap dependence on the $d$ character of ${A}^{2+}$ cation in $A$WO${}_{4}$ wolframite-type oxides is investigated for different compounds ($A$ $=$ Mg, Zn, Cd, and Mn) by means of optical-absorption spectroscopy and first-principles density-functional calculations. High pressure is used to tune their properties up to 10 GPa by changing the bonding distances establishing electronic to structural correlations. The effect of unfilled $d$ levels is found to produce changes in the nature of the band gap as well as its pressure dependence without structural changes. Thus, whereas Mg, Zn, and Cd, with empty or filled $d$ electron shells, give rise to direct and…
The iron K-shell features of MXB 1728-34 from a simultaneous Chandra-RXTE observation
2005
We report on a simultaneous Chandra and RossiXTE observation of the low-mass X-ray binary atoll bursting source MXB 1728-34 performed on 2002 March 3-5. We fit the 1.2-35 keV continuum spectrum with a blackbody plus a Comptonized component. Large residuals at 6-10 keV can be fitted by a broad (FWHM ~ 2 keV) Gaussian emission line or, alternatively, by two absorption edges associated with lowly ionized iron and Fe XXV/XXVI at ~7.1 keV and ~9 keV, respectively. In this interpretation, we find no evidence of broad, or narrow, emission lines between 6 and 7 keV. We test our alternative modelling of the iron K shell region by reanalysing a previous BeppoSAX observation of MXB 1728-34, finding a …
Tight-Binding Model for Spontaneous Magnetism of Quantum Dot Lattices
2003
We use a simple tight-binding model to study the magnetism of two-dimensional quantum dot lattices with 1 to 12 electrons per dot. The results show that in the middle of an electron shell the lattice favours antiferromagnetism while with nearly empty or full shells ferromagnetism is favoured. The size of the antiferromagnetic region increases with the coordination number of the dot. A one-dimensional dot lattice shows a spin-Peierls transition. The results for a square lattice are in good agreement with density functional calculations of Koskinen et al.