Electronic and magnetic properties of one dimensional sandwich polymers: [(Ge5)TM]∞ (TM = Ti, V, Cr, Mn, Fe)

Abstract

The electronic and magnetic properties of a series of one-dimensional carbon-free sandwich polymers [(Ge 5 )TM] N (TM ¼ Ti, V, Cr, Mn, Fe) are examined, based on first principles calculations. Our results show that all of the five polymers are metallic and magnetic. The polymers [(Ge 5 )V] N , [(Ge 5 )Cr] N and [(Ge 5 ) Mn] N exhibit antiferromagnetic behavior, and the other two polymers [(Ge 5 )Ti] N and [(Ge 5 )Fe] N display ferromagnetic spin ordering. It is found that the magnetic moments are mainly contributed by the TM 3d orbitals. It is predicted that the magnetic properties of [(Ge 5 )TM] N polymers can be manipulated by the use of different combinations of TM atoms. This system is one of the few carbon-free sandwich polymers which can be used in spintronics. These results may pave the way for further experimental studies on molecular spintronics.

Titanium Digermanium: Theoretical Assignment of Electronic Transitions Underlying Its Anion Photoelectron Spectrum

“…The germanium element is well-known for its use as semiconductor materials in electronic devices. − Because of the high p-type mobility, germanium has been placed under consideration for potential future high-performance electronic transistors . Similar to silicon-based materials, metal-doped germanium materials are believed to bring in improved properties in comparison to the pure ones. − In the intensive search for such new materials, several transition metal-doped germanium clusters have been experimentally synthesized and characterized. − …”

“…These two states could thus be more populated in the PE experiment, especially the anionic ground state 4 B 1 , and therefore could be taking part in possible electronic transitions underlying bands in the PE spectrum of TiGe 2 − . We predict possible final neutral states in the situation that electronic transitions start from the anionic ground state4 B 1 . If the nearly degenerate state 2 A 1 is significantly populated in a PE experiment, signals of its one-electron ionizations can be observed in the PE spectrum of TiGe 2…”

Structural and bonding properties of small TiGen− (n = 2–6) clusters: photoelectron spectroscopy and density functional calculations

“…Ti-doped germanium clusters have attracted much attention because they may be used to produce cluster-assembled materials with special electronic and magnetic properties. 1 In addition, it has been suggested that Ti-Ge binary alloys may be developed for dental materials. 2 And it has been found that strain-released hybrid multilayer Ge-Ti nanomembranes can form anode materials with both high conductivity and high storage capacity, therefore, enhancing the performance of lithium batteries.…”

Photoelectron spectroscopy and density functional calculations of AgSin− (n = 3–12) clusters

“…Experimental and theoretical studies suggested that the doping of transition metals (TMs) can stabilize the cage structures of germanium-based clusters and tailor their properties [1−5]. Ti-doped germanium clusters have attracted much attention because they may be used to produce cluster-assembled materials of special electronic and magnetic properties [6]. It has been proposed that Ti-Ge binary alloys may be developed for dental materials [7].…”