Electronic Properties of C58Bn Fullerenes

1994 ◽  
Vol 349 ◽  
Author(s):  
Keivan Esfarjani ◽  
Bing-Lin Gu ◽  
Yutaka Maruyama ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Double Bond ◽  
Band Structure ◽  
Electronic Properties ◽  
Plane Waves ◽  
Charge Density Distribution ◽  
No Donor ◽  
Net Charge ◽  
First Time

ABSTRACTRecent studies of electronic structure of solid fullerenes have revealed many interesting properties of these systems. In the present paper, the effects of substitution of carbon atoms by nitrogen and/or boron. We have modified our C60 fcc band-structure program to calculate the electronic properties of the C58BN fcc crystal, where we adopt the mixed-basis approach in which the Is, 2s, and 2p orbitals in addition to about 2000 plane waves are included. The band structure and the charge density distribution are calculated for the first time. When B and N are substituted in places of two C atoms sharing a double bond in C60, we found that there is no donor nor accepter level, and no net charge transfer between B and N. This character is considerably different from the boron-substituted fullerenes.

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.

CHANGES INDUCED IN THE SURFACE ELECTRONIC STRUCTURE OF Be(0001) AFTER Si ADSORPTION

2002 ◽  
Vol 09 (02) ◽  
pp. 687-691
Author(s):  
L. I. JOHANSSON ◽  
C. VIROJANADARA ◽  
T. BALASUBRAMANIAN
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Surface State ◽  
Core Level ◽  
Clean Surface ◽  
Core Level Spectrum ◽  
Surface Band ◽  
Surface Electronic Structure

A study of effects induced in the Be 1s core level spectrum and in the surface band structure after Si adsorption on Be(0001) is reported. The changes in the Be 1s spectrum are quite dramatic. The number of resolvable surface components and the magnitude of the shifts do decrease and the relative intensities of the shifted components are drastically different compared to the clean surface. The surface band structure is also strongly affected after Si adsorption and annealing. At [Formula: see text] the surface state is found to move down from 2.8 to 4.1 eV. The band also splits at around 0.5 Å-1 along both the [Formula: see text] and [Formula: see text] directions. At [Formula: see text] and beyond [Formula: see text] only one surface state is observed in the band gap instead of the two for the clean surface. Our findings indicate that a fairly small amount of Si in the outer atomic layers strongly modifies the electronic properties of these layers.

scholarly journals Photoluminescence of Pentavalent Uranyl Amide Complexes

2021 ◽  
Author(s):  
Fabrizio Ortu ◽  
simon Randall ◽  
David J. Moulding ◽  
Adam woodward ◽  
Karsten Meyer ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Synthesis And Characterization ◽  
New Family ◽  
Theoretical Investigations ◽  
Charge Transfer Transitions ◽  
Uv Visible ◽  
First Time

We report the synthesis and characterization of a new family of pentavalent uranyl amide complexes, supported also by photoluminescence and theoretical investigations. These studies reveal for the first time that the UV-visible emission of uranyl(V) is an admixture of charge transfer transitions accompanied by vibronic coupling of the quartet excited state with uranyl oxo and amide vibrations, thereby offering new insights into the electronic structure of the reactive uranyl(V)

scholarly journals From half-metallic to magnetic semiconducting triazine g-C4N3: computational designs and insight

RSC Advances ◽  
2021 ◽  
Vol 11 (62) ◽  
pp. 38944-38948
Author(s):  
Pham Nam Phong ◽  
Nguyen Thi Ngoc ◽  
Pham Thanh Lam ◽  
Manh-Thuong Nguyen ◽  
Huy-Viet Nguyen
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Half Metallic ◽  
First Time ◽  
Insight Into ◽  
Simple Picture

A simple picture of charge transfer has been given, for the first time, as physicochemical insight into the electronic structure routes from half-metallic to magnetic semiconducting triazine g-C4N3.

scholarly journals Charge transfer in steam purified arc discharge single walled carbon nanotubes filled with lutetium halides

2020 ◽  
Vol 22 (18) ◽  
pp. 10063-10075
Author(s):  
Ana Santidrián ◽  
Magdalena Kierkowicz ◽  
Elzbieta Pach ◽  
Denisa Darvasiová ◽  
Belén Ballesteros ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Charge Transfer ◽  
Electronic Properties ◽  
Arc Discharge ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes ◽  
First Time ◽  
Effect Of Doping

In the present work, the effect of doping on electronic properties in bulk purified and filled arc-discharge single-walled carbon nanotubes samples is studied for the first time by in situ Raman spectroelectrochemical method.

scholarly journals Photoluminescence of Pentavalent Uranyl Amide Complexes

2021 ◽  
Author(s):  
Fabrizio Ortu ◽  
simon Randall ◽  
David J. Moulding ◽  
Adam woodward ◽  
Karsten Meyer ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Synthesis And Characterization ◽  
New Family ◽  
Theoretical Investigations ◽  
Charge Transfer Transitions ◽  
Uv Visible ◽  
First Time

We report the synthesis and characterization of a new family of pentavalent uranyl amide complexes, supported also by photoluminescence and theoretical investigations. These studies reveal for the first time that the UV-visible emission of uranyl(V) is an admixture of charge transfer transitions accompanied by vibronic coupling of the quartet excited state with uranyl oxo and amide vibrations, thereby offering new insights into the electronic structure of the reactive uranyl(V)

scholarly journals Object of defects of vacancy type in graphene plane into clusters and the influence of vacancy clusters on morphology and electronic properties of structure

2020 ◽  
pp. 114-118
Author(s):  
V. A. Sachkov ◽  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Electronic Properties ◽  
Electronic Band Structure ◽  
Vacancy Cluster ◽  
Graphene Plane ◽  
Ab Initio Method ◽  
Electronic Band ◽  
Vacancy Clusters ◽  
Optimal Configurations

This work is devoted to the study of the effect on the morphology and on the electronic properties of the graphene plane of defects of the vacancy type in the form of a vacancy cluster, depending on the size of the cluster. The optimal configurations of the arrangement of carbon atoms for the graphene plane from vacancy clusters are found. The electronic band structure is calculated for them. The calculations are performed by the ab initio method. The analysis of the dependence of the morphology of the structure and some parameters of the electronic structure on the size of the vacancy cluster is carried out. The results obtained are applicable to the analysis of the band structure of single-walled carbon tubes containing vacancy-type defects

scholarly journals Controlling magnetoresistance by tuning semimetallicity through dimensional confinement and heteroepitaxy

2021 ◽  
Vol 7 (16) ◽  
pp. eabe8971
Author(s):  
Shouvik Chatterjee ◽  
Shoaib Khalid ◽  
Hadass S. Inbar ◽  
Aranya Goswami ◽  
Taozhi Guo ◽  
...  
Keyword(s):  
Thin Film ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Band Structure ◽  
Quantum Confinement ◽  
Model System ◽  
General Strategy ◽  
Two Dimensional ◽  
A Charge ◽  
Structure Engineering

Controlling electronic properties via band structure engineering is at the heart of modern semiconductor devices. Here, we extend this concept to semimetals where, using LuSb as a model system, we show that quantum confinement lifts carrier compensation and differentially affects the mobility of the electron and hole-like carriers resulting in a strong modification in its large, nonsaturating magnetoresistance behavior. Bonding mismatch at the heteroepitaxial interface of a semimetal (LuSb) and a semiconductor (GaSb) leads to the emergence of a two-dimensional, interfacial hole gas. This is accompanied by a charge transfer across the interface that provides another avenue to modify the electronic structure and magnetotransport properties in the ultrathin limit. Our work lays out a general strategy of using confined thin-film geometries and heteroepitaxial interfaces to engineer electronic structure in semimetallic systems, which allows control over their magnetoresistance behavior and simultaneously provides insights into its origin.

ELECTRONIC PROPERTIES OF C58BN HETEROFULLERENES

1996 ◽  
Vol 03 (01) ◽  
pp. 747-752 ◽  
Author(s):  
KEIVAN ESFARJANI ◽  
KAORU OHNO ◽  
YOSHIYUKI KAWAZOE
Keyword(s):  
Electronic Structure ◽  
Double Bond ◽  
Dispersion Relation ◽  
Plane Waves ◽  
Single Bond ◽  
Electronic Density ◽  
Substitutional Doping ◽  
Conduction Bands ◽  
Donor And Acceptor ◽  
Band Dispersion

Recent studies of electronic structure of solid fullerenes have revealed many interesting properties of these systems. Here, we are interested in the effects of substitution of two carbon atoms by nitrogen and boron. We calculate the electronic structure of the C 58 BN cluster as well as its dispersion relation in the fcc crystalline phase. We consider the two cases where the nitrogen and the boron are neighbors and the case where they are situated far apart. In our all-electron calculation, we adopt the mixed basis approach in which we include the 1s and 2p orbitals in addition to plane waves. We investigate the existence of the donor and acceptor levels in both cases where N and B are neighbors and where they are apart. Furthermore, the electronic density in their neighborhood will be largely affected. The double bond which existed in the C 60 case is now replaced by a single bond. The consequences of substitutional doping, which is to create donor and acceptor levels and to broaden the valence and conduction bands; the anisotropy in the band dispersion; and the eventual relaxation of the nitrogen and boron atoms to a new position are also discussed.

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