Search results for "Valence electron"
showing 10 items of 56 documents
Electronic Shell Structure in Icosahedral Metal Clusters
1992
The shell structure of valence electrons in icosahedral and cuboctahedral simple metal clusters is studied using the free electron model and the Huckel model. The shell structure in a 1415 atom icosahedral cluster has still similarities with that of a spherical cluster. The effect of the finite temperature on the shell structure in liquid clusters is discussed.
Decay pathways of small gold clusters
2001
The decay pathway competition between monomer and dimer evaporation of photoexcited cluster ions Au + n, n = 2-27, has been investigated by photodissociation of size-selected gold clusters stored in a Penning trap. For n > 6 the two decay pathways are distinguished by their experimental signature in time-resolved measurements of the dissociation. For the smaller clusters, simple fragment spectra were used. As in the case of the other copper-group elements, even-numbered gold cluster ions decay exclusively by monomer evaporation, irrespective of their size. For small odd-size gold clusters, dimer evaporation is a competitive alternative, and the smaller the odd-sized clusters, the more likel…
Pd–Pt alloys: correlation between electronic structure and hydrogenation properties
2001
Abstract Palladium and its alloys have been extensively studied because of their faculty to store reversibly hydrogen isotopes. Here, the substitution of palladium with platinum is investigated. Thermodynamical studies have shown an anomalous behaviour regarding to the classical models. This original behaviour is explained by the study of the electronic structure of the binary solid solutions. The drastic decrease of the hydrogen solubility in the Pd–Pt alloys is accounted for by the filling up of the palladium conduction band by the valence electrons of platinum. The anomalous decrease of the stability of the hydride is explained by the large broadening of the valence band due to the subst…
Quaternary Heusler Compounds without Inversion Symmetry: CoFe 1+ x Ti 1– x Al and CoMn 1+ x V 1– x Al
2011
We report the quaternary Heusler compound derivatives CoFe1+xTi1–xAl and CoMn1+xV1–xAl, which do not have centers of inversion. Classical T2T′M (T, T′ = transition metal, M = main group element) Heusler compounds (prototype: Cu2MnAl) crystallize in the L21 structure, space group Fmm (225) that exhibits a center of inversion. Replacing one of the T2 atoms by another transition element (T″) results in a quaternary TT′T″M compound with F3m symmetry (Y; structure type LiMgPdSn) without center of inversion. In the case of “quasi closed shell” compounds with 24 valence electrons in the primitive cell, one expects the absence of ferromagnetism according to the Slater–Pauling rule. Increasing the n…
Magnetic and Structural Properties of Heusler Compounds with 27.8 Valence Electrons
2010
Co2-based Heusler compounds with 27.8 valence electrons exhibit an exceptional electronic structure that makes them interesting materials for the application in spintronics. Co2Cr0.6Fe0.4Al is the most prominent example of this particular family of compounds. In this article new materials of this class are tested with respect to their structural and magnetic properties. X-ray diffraction, Mossbauer spectroscopy, energy dispersive X-ray spectroscopy, and SQUID magnetometry were carried out to characterize the compounds. The use of Co2Fe0.45Ti0.55Ge as a new material in spintronic devices is suggested.
Electron-Sponge Behavior and Electronic Structures in Cobalt-Centered Pentagonal Prismatic Co11Te7(CO)10 and Co11Te5(CO)15 Cluster Anions
2006
The novel cluster anion [Co11Te5(CO)15]- ([3]-) has been isolated and structurally characterized as part of the salt [Cp*2Nb(CO)2][3] (Cp* = C5Me5). The cobalt-centered Co10 pentagonal prism is surrounded by a shell of two μ5-Te, three μ4-Te ligands, and 15 CO groups in terminal, symmetrical, and σ-semibridging bonding modes. The hybrid carbonyl-telluride character of the ligand shell is reflected in the solid state by a one-dimensional assembly of polyhedral prisms along a backbone of [Cp*2Nb(CO)2]+ cations. Electrochemical studies reveal the presence of four redox couples of [3]n (n = −1 to −5). The electronic structures of various metal-centered and empty pentagonal-prismatic (PP) M10 cl…
Nonequilibrium magnetization dynamics of gadolinium studied by magnetic linear dichroism in time-resolved 4f core-level photoemission.
2008
The magnetic linear dichroism of the gadolinium 4f core level is studied in a time-resolved photoemission experiment employing laser pump- and synchrotron-radiation probe pulses. Upon optical excitation of the 5d6s valence electrons with femtosecond laser pulses, the magnetic order in the 4f spin system is reduced. Remarkably, the linear dichroism remains at 80% of the equilibrium contrast while the lattice temperature reaches the Curie temperature due to electron-phonon scattering. Contrasting itinerant ferromagnets, this shows that equilibration between the lattice and spin subsystems takes in Gd about 80 ps and is established in parallel with heat diffusion.
Cubic aromaticity in ligand-stabilized doped Au superatoms
2021
The magnetic response of valence electrons in doped gold-based [M@Au8L8]q superatoms (M = Pd, Pt, Ag, Au, Cd, Hg, Ir, and Rh; L = PPh3; and q = 0, +1, +2) is studied by calculating the gauge including magnetically induced currents (GIMIC) in the framework of the auxiliary density functional theory. The studied systems include 24 different combinations of the dopant, total cluster charge, and cluster structure (cubic-like or oblate). The magnetically induced currents (both diatropic and paratropic) are shown to be sensitive to the atomic structure of clusters, the number of superatomic electrons, and the chemical nature of the dopant metal. Among the cubic-like structures, the strongest arom…
Magnetic Heusler Compounds
2013
Abstract Heusler compounds are a remarkable class of intermetallic materials with 1:1:1 (often called Half-Heusler) or 2:1:1 composition comprising more than 1500 members. New properties and potential fields of applications emerge constantly; the prediction of topological insulators is the most recent example. Surprisingly, the properties of many Heusler compounds can easily be predicted by the valence electron count or within a rigid band approach. The wide range of the multifunctional properties of Heusler compounds is reflected in extraordinary magnetooptical, magnetoelectronic, and magnetocaloric properties. Co 2 -Heusler compounds are predicted and proven half-metallic ferromagnets sho…
Polymorphism in phase-change materials: melt-quenched and as-deposited amorphous structures in Ge2Sb2Te5from density functional calculations
2011
The as-deposited (AD) amorphous structure of the prototype phase change material Ge${}_{2}$Sb${}_{2}$Te${}_{5}$ (GST-225) has been studied by density functional calculations for a 648-atom sample generated by computer-aided deposition at 300 K. The AD sample differs from a melt-quenched (MQ) sample in essential ways: (1) Ge atoms are predominantly tetrahedrally coordinated, and (2) homopolar and Ge-Sb bonds are more common and reduce the number of $\mathit{ABAB}$ squares ($A=\mathrm{Ge}$, Sb; $B=\mathrm{Te}$), the characteristic building blocks of the material. The first observation resolves the contradiction between measured (EXAFS) and calculated Ge-Te bond lengths, and the latter explain…