scholarly journals Surface state tunable energy and mass renormalization from homothetic quantum dot arrays

Nanoscale ◽  
2019 ◽  
Vol 11 (48) ◽  
pp. 23132-23138 ◽  
Author(s):  
Ignacio Piquero-Zulaica ◽  
Jun Li ◽  
Zakaria M. Abd El-Fattah ◽  
Leonid Solianyk ◽  
Iker Gallardo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Dot ◽  
Surface State ◽  
The State ◽  
Mass Renormalization ◽  
Electron Confinement ◽  
Surface Electronic Structure ◽  
Metal Organic ◽  
Organic Networks

The surface electronic structure is engineered by means of metal–organic networks. We show that on top of electron confinement phenomena, the energy of the state can be controlled via the adatom coordination density.

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.

A NEW STUDY OF THE SURFACE ELECTRONIC STRUCTURE OF W(001)

1994 ◽  
Vol 01 (04) ◽  
pp. 685-688
Author(s):  
JEROEN VAN HOOF ◽  
JOHN E. INGLESFIELD ◽  
IAN COLLINS
Keyword(s):  
Electronic Structure ◽  
Green Function ◽  
Surface Reconstruction ◽  
Electronic Structure Calculations ◽  
The State ◽  
Function Technique ◽  
Surface Electronic Structure ◽  
Structure Calculations

We have performed surface electronic structure calculations for W(001) using the surfaceembedded Green function technique. These calculations enable us to interpret angle-resolved photoemission spectra, which play an important role in the controversy over the surface reconstruction of W(001). We show that the state which, according to most theories, plays a key role in driving the reconstruction is apparently invisible in the photoemission spectra, because of its in-plane character.

scholarly journals Tunable Quantum Dot Arrays Formed from Self-Assembled Metal-Organic Networks

2011 ◽  
Vol 106 (2) ◽  
Author(s):  
F. Klappenberger ◽  
D. Kühne ◽  
W. Krenner ◽  
I. Silanes ◽  
A. Arnau ◽  
...  
Keyword(s):  
Quantum Dot ◽  
Metal Organic ◽  
Self Assembled ◽  
Organic Networks

Photoemission Study of The Electronic Structure of Wurtzite Gan(0001) Surfaces

1997 ◽  
Vol 482 ◽  
Author(s):  
Kevin E. Smith ◽  
Sarnjeet S. Dhesi ◽  
Cristian B. Stagarescu ◽  
James Downes ◽  
D. Doppalapudi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Surface State ◽  
High Vacuum ◽  
Valence Band Maximum ◽  
Ultra High Vacuum ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Surface Electronic Structure ◽  
Bond State ◽  
Photoemission Study

AbstractThe surface electronic structure of wurtzite GaN (0001) (1 × 1) has been investigated using angle-resolved photoemission spectroscopy. Surfaces were cleaned by repeated cycles of N2 ion bombardment and annealing in ultra-high vacuum. A well-defined surface state below the top of the valence band is clearly observed. This state is sensitive to the adsorption of both activated H2 and O2, and exists in a projected bulk band gap, below the valence band maximum. The state shows no dispersion perpendicular or parallel to the surface. The symmetry of this surface state is even with respect to the mirror planes of the surface and polarization measurements indicate that it is of spz character, consistent with a dangling bond state.

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

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