Electronic and magnetic properties of early transition-metal substituted iron-cyclopentadienyl sandwich molecular wires: Parity-dependent half-metallicity

2011 ◽  
Vol 135 (1) ◽  
pp. 014702 ◽  
Author(s):  
Yuanchang Li ◽  
Gang Zhou ◽  
Jian Wu ◽  
Wenhui Duan
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Molecular Wires ◽  
Half Metallicity ◽  
Early Transition Metal ◽  
Electronic And Magnetic Properties ◽  
Early Transition

scholarly journals Electronic and Magnetic Properties of One Dimensional Sandwich Transition Metal-Anthracene Molecular Wires

2021 ◽  
Author(s):  
Guang Yang ◽  
Huiyang Zhang ◽  
Yijun Yang ◽  
Yudi Wang ◽  
Xinzi Xv ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Wires ◽  
Binding Energies ◽  
One Dimensional ◽  
Electronic And Magnetic Properties ◽  
Antiferromagnetic Ordering ◽  
Potential Applications

Organometallic sandwich complexes have been attracting tremendous interest for their potential applications in electronics and spintronics. Here, we systematically studied the structures, electronic and magnetic properties of one dimensional (1D) transition metal (TM)-anthracene (Ant) sandwich molecular wires (SMWs), [TM2Ant]∞ and [TM3Ant]∞ (TM=Ti, V, Cr, Mn), based on density functional theory calculations. Our results showed that all the 1D SMWs display normal sandwich configurations with their binding energies closely related to the choice of TM atoms. Excepting 1D [Mn2Ant]∞ and [Fe3Ant]∞ favoring antiferromagnetic ordering, most 1D [TM2Ant]∞ and [TM3Ant]∞ SMWs display robust ferromagnetic feathers. Particularly, 1D [Cr3Ant]∞ SMW is revealed to be ferromagnetic half-metal with large magnetic moment of 28.0µB per unit cell. Further spintransport calculations double proved that 1D [Cr3Ant]∞ SMW are good spintransport molecular devices. Our findings shed light on the properties of 1D Ant based SMWs and propose a new way to design potential electronic and spintronic devices.

scholarly journals How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: A computational study

2021 ◽  
Author(s):  
Matthew Quesne ◽  
C. Richard A. Catlow ◽  
Nora Henriette De Leeuw
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Surface Properties ◽  
In Silico ◽  
Computational Study ◽  
Max Phase ◽  
Early Transition Metal ◽  
Silicon Carbides ◽  
Carbon Dioxide Hydrogenation ◽  
Early Transition

We present several in silico insights into the MAX-phase of early transition metal silicon carbides and explore how these affect carbon dioxide hydrogenation. Periodic desity functional methodology is applied to...

scholarly journals Compositional Phase Change of Early Transition Metal Diselenide (VSe 2 and TiSe 2 ) Ultrathin Films by Postgrowth Annealing

2020 ◽  
Vol 7 (15) ◽  
pp. 2000497
Author(s):  
Manuel Bonilla ◽  
Sadhu Kolekar ◽  
Jiangfeng Li ◽  
Yan Xin ◽  
Paula Mariel Coelho ◽  
...  
Keyword(s):  
Transition Metal ◽  
Phase Change ◽  
Ultrathin Films ◽  
Early Transition Metal ◽  
Postgrowth Annealing ◽  
Early Transition
Sign in / Sign up

Export Citation Format

Share Document