Ab Initio Calculations on the Magnetic Properties of Hydrogenated Boron Nitride Nanotubes

2008 ◽  
Vol 112 (42) ◽  
pp. 16231-16235 ◽  
Author(s):  
Feng Li ◽  
Zhonghua Zhu ◽  
Mingwen Zhao ◽  
Yueyuan Xia
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Boron Nitride Nanotubes

scholarly journals Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Ernesto Chigo Anota ◽  
Gregorio Hernández Cocoletzi ◽  
Andres Manuel Garay Tapia
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Heterocyclic Molecules ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractAb-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C

scholarly journals Fluorination-induced magnetism in boron nitride nanotubes from ab initio calculations

2008 ◽  
Vol 92 (10) ◽  
pp. 102515 ◽  
Author(s):  
Feng Li ◽  
Zhonghua Zhu ◽  
Xiangdong Yao ◽  
Gaoqing Lu ◽  
Mingwen Zhao ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Boron Nitride Nanotubes

Electronic and magnetic properties of BN nanosheet superlattices: First-principles calculations

2018 ◽  
Vol 32 (31) ◽  
pp. 1850348
Author(s):  
Xiao-Qin Feng ◽  
Hong-Xia Lu ◽  
Jian-Ming Jia ◽  
Chang-Shun Wang
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
Boron Nitride Nanosheet

Systematic ab initio calculations reveal that the electronic and magnetic properties are modified by superlattices of zigzag and armchair Boron nitride nanosheet (BNNS). Superlattices are constructed by partially hydrogenated B and N atoms of BNNS. The results show that only no more than half N atoms hydrogenated superlattices are antiferromagnetic. The electronic properties of zigzag BN nanosheet superlattices depend on the degree of hydrogenation of N atoms sensitively. As a result, changing the degree of hydrogenation of N atoms results in the transition from semiconductor to metal.

Study of Electronic and Magnetic Properties of Zn1−x M x O (M = Mn and Cr) by ab initio Calculations

2013 ◽  
Vol 26 (12) ◽  
pp. 3469-3474 ◽  
Author(s):  
A. Rkhioui ◽  
R. Masrour ◽  
E. K. Hlil ◽  
L. Bahmad ◽  
M. Hamedoun ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic And Magnetic Properties

Geometric and electronic structure and magnetic properties of Fe–Au nanoalloys: insights from ab initio calculations

2015 ◽  
Vol 17 (42) ◽  
pp. 28177-28185 ◽  
Author(s):  
Sampyo Hong ◽  
Talat S. Rahman
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Au Nanoparticles

Fe–Au nanoparticles maintain almost a constant magnetic moment of ∼2.8 μB, which is 27% enhancement from the bulk value.

scholarly journals Slow Relaxation of the Magnetization in Bis-Decorated Chiral Helicene-Based Coordination Complexes of Lanthanides

2018 ◽  
Vol 4 (3) ◽  
pp. 39 ◽  
Author(s):  
Jessica Flores Gonzalez ◽  
Vincent Montigaud ◽  
Nidal Saleh ◽  
Olivier Cador ◽  
Jeanne Crassous ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Molecule ◽  
Crystalline Phase ◽  
Coordination Complexes ◽  
Slow Relaxation ◽  
Single Molecule Magnets ◽  
Racemic Form

The complexes [Ln2(hfac)6(L)]·nC6H14 (Ln = Dy (1) n = 0, Yb (2) n = 1) with the L chiral 3,14-di-(2-pyridyl)-4,13-diaza[6]helicene ligand (hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate) have been synthesized in their racemic form and structurally and magnetically characterized. Both complexes behave as field-induced single molecule magnets in the crystalline phase. These magnetic properties were rationalized by ab initio calculations.

Study of the Magnetic Properties of CdMnTe1−y N y and CdMnTe with Defects by Ab Initio Calculations

2015 ◽  
Vol 28 (12) ◽  
pp. 3545-3552 ◽  
Author(s):  
A. Ait Raiss ◽  
Y. Sbai ◽  
Z. Zarhri ◽  
L. Bahmad ◽  
A. Benyoussef
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio

Ligand field fine-tuning on the modulation of the magnetic properties and relaxation dynamics of dysprosium(iii) single-ion magnets (SIMs): synthesis, structure, magnetism and ab initio calculations

2017 ◽  
Vol 5 (6) ◽  
pp. 1369-1382 ◽  
Author(s):  
Sheng Zhang ◽  
Haipeng Wu ◽  
Lin Sun ◽  
Hongshan Ke ◽  
Sanping Chen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Fine Tuning ◽  
Ligand Field ◽  
Relaxation Dynamics ◽  
Controllable Synthesis

For dysprosium(iii) single-ion magnets (SIMs), it is crucial to explore their controllable synthesis and conduct a systematic theoretical investigation.

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