Electronic and Magnetic Properties of Patterned Nanoribbons: A Detailed Computational Study

Graphene ◽  
2012 ◽  
pp. 211-233
Author(s):  
Biplab Sanyal
Keyword(s):  
Magnetic Properties ◽  
Computational Study ◽  
Electronic And Magnetic Properties

Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study

2019 ◽  
Vol 43 (15) ◽  
pp. 5766-5772 ◽  
Author(s):  
Xin Wen ◽  
Shansheng Yu ◽  
Yongcheng Wang ◽  
Yuejie Liu ◽  
Hongxia Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Small Molecules ◽  
Electronic Properties ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Chemical Activity ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

The introduction of heteroatom into MoS2 nanosheet can effectively tune the electronic properties and enhance its chemical reactivity towards small molecules, thus greatly widening their applications.

scholarly journals Computational Study of the Structural, Electronic and Magnetic Properties of Nanoclusters of Cu2O and CuO: Ab-Initio Approach

2020 ◽  
Vol 6 (1) ◽  
pp. 68-72
Author(s):  
T. P. Yadav ◽  
G. C. Kaphle ◽  
A. Srivastava
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Magnetic Moments ◽  
Minimum Energy ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Electronic And Magnetic Properties ◽  
Ab Initio Approach

The structural, electronic and magnetic properties of the nanoclusters of (Cu2O) n= 1, 2, 3 and (CuO) m = 2, 4, 6 have computationally studied. Density Functional Theory incorporated in Atomistic tool kit (ATK-DFT) calculators with exchange-correlation functional (SGGA+U) based ab-initio approach is applied for simulation and calculation of these nanoclusters. In the computational study, the nanoclusters (Cu2O)1, (Cu2O)3 , (CuO)2 and (CuO)6 show semiconducting behavior whereas (Cu2O)2 and (CuO)4 show semi-metallic behaviors. The nanoclusters (Cu2 O)1 and (Cu2O)3 show diamagnetic, (Cu2O)2 and (CuO)4 show ferromagnetic, (CuO)2 and (CuO)6 show antiferromagnetic behaviors. The magnetic moments 0.28μB and 0.03 μB are observed in the nanoclusters (Cu2O)2 and (CuO)4 while others are found to be as nonmagnetic . The total energy of nanoclusters have found to be decreasing towards total minimum energy with increasing number of atoms of copper oxides. The nanoclusters (Cu2O) n = 1, 2, 3 and (CuO) m = 2, 4, 6 are used in various applications as in the synthesis of technological materials. The analysis of the effects of bond length and binding energy with the size of nanoclsters have been presented.

Spin-polarized structural, electronic and magnetic properties of intermetallic Dy2Ni2Pb from computational study

2012 ◽  
Vol 407 (5) ◽  
pp. 896-900 ◽  
Author(s):  
Omar Arbouche ◽  
Yahia Azzaz ◽  
Hanifi Bendaoud ◽  
Berrzoug Belgoumène ◽  
Mohamed Driz ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Computational Study ◽  
Electronic And Magnetic Properties ◽  
Spin Polarized

scholarly journals Multiple-decker and ring sandwich formation of manganese–benzene organometallic cluster anions: MnnBzn− (n = 1–5 and 18)

2016 ◽  
Vol 18 (37) ◽  
pp. 26049-26056 ◽  
Author(s):  
Tsugunosuke Masubuchi ◽  
Takeshi Iwasa ◽  
Atsushi Nakajima
Keyword(s):  
Magnetic Properties ◽  
Computational Study ◽  
Cluster Anions ◽  
Electronic And Magnetic Properties ◽  
Anisotropic Structures

Organometallic multiple-decker sandwich clusters are topics of great interest due to their unique electronic and magnetic properties originating from anisotropic structures. A joint anion photoelectron spectroscopic and computational study reveals MnnBzn− (Bz = benzene) multiple-decker and ring sandwich formation.

scholarly journals Electronic and magnetic properties of BNC nanoribbons: a detailed computational study

2011 ◽  
Vol 13 (5) ◽  
pp. 053008 ◽  
Author(s):  
Ershaad Ahamed Basheer ◽  
Prakash Parida ◽  
Swapan K Pati
Keyword(s):  
Magnetic Properties ◽  
Computational Study ◽  
Electronic And Magnetic Properties

Intrinsic magnetism and electronic structure of graphene-like Be3C2 nanoribbons and their Si, Ge analogues: a computational study

2017 ◽  
Vol 5 (41) ◽  
pp. 10728-10736 ◽  
Author(s):  
Yi Ding ◽  
Yanli Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Systematic Study ◽  
First Principles ◽  
Computational Study ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties

Utilizing first-principles calculations, we perform a systematic study on the electronic and magnetic properties of recently proposed graphene-like Be3C2 nanostructures.

Modulating electronic and magnetic properties of zigzag MoSe2 nanoribbons with different edge structures

2019 ◽  
Vol 109 ◽  
pp. 93-100 ◽  
Author(s):  
Xu Zhao ◽  
Qingqing Yang ◽  
Hui Zhang ◽  
Yonghui Gao ◽  
Haiyang Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties
Sign in / Sign up

Export Citation Format

Share Document