Tunable Electronic and Magnetic Properties of Boron/Nitrogen-Doped BzTMCp*TMBz/CpTMCp*TMCp Clusters and One-Dimensional Infinite Molecular Wires

2014 ◽  
Vol 118 (22) ◽  
pp. 11620-11627 ◽  
Author(s):  
Xiuyun Zhang ◽  
Mengyao Cao ◽  
Lili Liu ◽  
Yongjun Liu
Keyword(s):  
Magnetic Properties ◽  
Molecular Wires ◽  
One Dimensional ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Boron Nitrogen

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.

Electronic and magnetic properties of nitrogen-doped graphene nanoribbons with grain boundary

RSC Advances ◽  
2014 ◽  
Vol 4 (3) ◽  
pp. 1503-1511 ◽  
Author(s):  
S. S. Yu ◽  
X. M. Zhang ◽  
L. Qiao ◽  
Z. M. Ao ◽  
Q. F. Geng ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Grain Boundary ◽  
Graphene Nanoribbons ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Electronic properties of N-rich graphene nano-chevrons.

2021 ◽  
Author(s):  
Anderson Soares da Costa Azevêdo ◽  
Aldilene Saraiva-Souza ◽  
Vincent Meunier ◽  
Eduardo Costa Girão
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Theoretical Analysis ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Theoretical analysis based on density functional theory is used to describe the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-doped graphene nanoribbon structures with chevron-like (or wiggly-edged)...

Sign in / Sign up

Export Citation Format

Share Document