Vibrational Properties and Charge Transfer in the Misfit-Layer Compound LaS–CrS2

2021 ◽  
Author(s):  
Felix Kampmann ◽  
Leela S. Panchakarla ◽  
Roland Gillen ◽  
Reshef Tenne ◽  
Janina Maultzsch
Keyword(s):  
Charge Transfer ◽  
Vibrational Properties ◽  
Layer Compound

scholarly journals Tight-binding investigation of the structural and vibrational properties of graphene–single wall carbon nanotube junctions

2021 ◽  
Author(s):  
Juhi Srivastava ◽  
Anshu Gaur
Keyword(s):  
Charge Transfer ◽  
Carbon Nanotube ◽  
Phonon Mode ◽  
Tight Binding ◽  
Hybrid Nanostructures ◽  
Structural Deformation ◽  
Vibrational Properties ◽  
Single Wall Carbon Nanotube ◽  
Single Wall Carbon ◽  
Carbon Nanotube Junctions

The phonon mode frequencies of SWNT and SLG in hybrid nanostructures are sensitive to various interactions, such as vdW forces, structural deformation and/or charge transfer between SWNT and SLG.

scholarly journals Tight-Binding Investigation of Structural and Vibrational Properties of Graphene-Single Wall Carbon Nanotube Junctions

2020 ◽  
Author(s):  
Juhi Srivastava ◽  
Anshu Gaur
Keyword(s):  
Charge Transfer ◽  
Carbon Nanostructures ◽  
Tight Binding ◽  
Single Layer ◽  
Hybrid Nanostructures ◽  
Structural Deformation ◽  
Single Layer Graphene ◽  
Vibrational Properties ◽  
Carbon Nanotube Junctions ◽  
Hybrid Devices

Hybrid carbon nanostructures based on single walled carbon nanotubes (SWNT) and single layer graphene (SLG) are drawing much attention lately for their applications in a range of efficient hybrid devices. Few recent studies, addressing the interaction behavior at the heterojunction, consider charge transfer between the constituents (SWNT and SLG) to be responsible for changes in the electronic and vibrational properties in their hybrid system. We report the effect of various factors, arising due to the interactions between atoms of SWNT and SLG, on the structural and vibrational roperties of hybrid nanostructures investigated computationally within the framework of tight-binding DFT. These factors such as the van der Waal’s (vdW) forces, structural deformation and the charge transfer, are seen to affect the Raman active phonon frequencies of SWNT and SLG in the hybrid nanostructure. These factors are already known to affect the vibrational properties on SWNT and SLG separately and in this work, we have explored their role and interplay between these factors in hybrid systems. The contribution of different factors to the total shift observed in phonon frequencies are estimated and it is perceived from our findings that not only the charge transfer but the structural deformations and the vdW forces also affect the vibrational properties of components within the hybrid, with structural deformation being the leading factor. With decreasing separation between SWNT and SLG, the charge transfer and the vdW forces, both increase. However, the increase in vdW forces is relatively much higher and likely to be the main cause for larger Raman shifts observed at smaller separations.

scholarly journals Tight-Binding Investigation of Structural and Vibrational Properties of Graphene-Single Wall Carbon Nanotube Junctions

2020 ◽  
Author(s):  
Juhi Srivastava ◽  
Anshu Gaur
Keyword(s):  
Charge Transfer ◽  
Carbon Nanostructures ◽  
Tight Binding ◽  
Single Layer ◽  
Hybrid Nanostructures ◽  
Structural Deformation ◽  
Single Layer Graphene ◽  
Vibrational Properties ◽  
Carbon Nanotube Junctions ◽  
Hybrid Devices

Hybrid carbon nanostructures based on single walled carbon nanotubes (SWNT) and single layer graphene (SLG) are drawing much attention lately for their applications in a range of efficient hybrid devices. Few recent studies, addressing the interaction behavior at the heterojunction, consider charge transfer between the constituents (SWNT and SLG) to be responsible for changes in the electronic and vibrational properties in their hybrid system. We report the effect of various factors, arising due to the interactions between atoms of SWNT and SLG, on the structural and vibrational roperties of hybrid nanostructures investigated computationally within the framework of tight-binding DFT. These factors such as the van der Waal’s (vdW) forces, structural deformation and the charge transfer, are seen to affect the Raman active phonon frequencies of SWNT and SLG in the hybrid nanostructure. These factors are already known to affect the vibrational properties on SWNT and SLG separately and in this work, we have explored their role and interplay between these factors in hybrid systems. The contribution of different factors to the total shift observed in phonon frequencies are estimated and it is perceived from our findings that not only the charge transfer but the structural deformations and the vdW forces also affect the vibrational properties of components within the hybrid, with structural deformation being the leading factor. With decreasing separation between SWNT and SLG, the charge transfer and the vdW forces, both increase. However, the increase in vdW forces is relatively much higher and likely to be the main cause for larger Raman shifts observed at smaller separations.

Charge-transfer-induced changes in the electronic and lattice vibrational properties of acceptor-type GICs

1985 ◽  
Vol 12 (1-2) ◽  
pp. 97-102 ◽  
Author(s):  
P.C. Eklund ◽  
E.T. Arakawa ◽  
J.L. Zarestky ◽  
W.A. Kamitakahara ◽  
G.D. Mahan
Keyword(s):  
Charge Transfer ◽  
Vibrational Properties ◽  
Induced Changes

Vibrational properties and charge transfer ofC60adsorbed on Si(111)-(7×7)and Si(100)-(2×1)surfaces

1997 ◽  
Vol 56 (12) ◽  
pp. 7439-7445 ◽  
Author(s):  
Shozo Suto ◽  
Kazuyuki Sakamoto ◽  
Takanori Wakita ◽  
Chang-Wu Hu ◽  
Atsuo Kasuya
Keyword(s):  
Charge Transfer ◽  
Vibrational Properties

Study of charge transfer in FeTi

1983 ◽  
Vol 41 ◽  
pp. 296-297
Author(s):  
J. Taft∅
Keyword(s):  
Charge Transfer ◽  
Charge Distribution ◽  
Electron Scattering ◽  
Periodic System ◽  
Electron Distribution ◽  
Scattering Amplitude ◽  
Transition Elements ◽  
Hartree Fock ◽  
Cscl Structure ◽  
The Right

It is well known that for reflections corresponding to large interplanar spacings (i.e., sin θ/λ small), the electron scattering amplitude, f, is sensitive to the ionicity and to the charge distribution around the atoms. We have used this in order to obtain information about the charge distribution in FeTi, which is a candidate for storage of hydrogen. Our goal is to study the changes in electron distribution in the presence of hydrogen, and also the ionicity of hydrogen in metals, but so far our study has been limited to pure FeTi. FeTi has the CsCl structure and thus Fe and Ti scatter with a phase difference of π into the 100-ref lections. Because Fe (Z = 26) is higher in the periodic system than Ti (Z = 22), an immediate “guess” would be that Fe has a larger scattering amplitude than Ti. However, relativistic Hartree-Fock calculations show that the opposite is the case for the 100-reflection. An explanation for this may be sought in the stronger localization of the d-electrons of the first row transition elements when moving to the right in the periodic table. The tabulated difference between fTi (100) and ffe (100) is small, however, and based on the values of the scattering amplitude for isolated atoms, the kinematical intensity of the 100-reflection is only 5.10-4 of the intensity of the 200-reflection.

Direct imaging of charge transfer

1996 ◽  
Vol 54 ◽  
pp. 680-681
Author(s):  
Yimei Zhu ◽  
J. Tafto
Keyword(s):  
Charge Transfer ◽  
Electron Diffraction ◽  
Scattering Amplitude ◽  
High Temperature Superconductors ◽  
Charge Carriers ◽  
Image Charge ◽  
Net Charge ◽  
Long Time ◽  
Electron Holes ◽  
First Time

The electron holes confined to the CuO2-plane are the charge carriers in high-temperature superconductors, and thus, the distribution of charge plays a key role in determining their superconducting properties. While it has been known for a long time that in principle, electron diffraction at low angles is very sensitive to charge transfer, we, for the first time, show that under a proper TEM imaging condition, it is possible to directly image charge in crystals with a large unit cell. We apply this new way of studying charge distribution to the technologically important Bi2Sr2Ca1Cu2O8+δ superconductors.Charged particles interact with the electrostatic potential, and thus, for small scattering angles, the incident particle sees a nuclei that is screened by the electron cloud. Hence, the scattering amplitude mainly is determined by the net charge of the ion. Comparing with the high Z neutral Bi atom, we note that the scattering amplitude of the hole or an electron is larger at small scattering angles. This is in stark contrast to the displacements which contribute negligibly to the electron diffraction pattern at small angles because of the short g-vectors.

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