Electrons in feldspar I: on the wavefunction of electrons trapped at simple lattice defects

2002-04-01
POOLTON, NRJ
Wallinga, J
MURRAY, AS
Bulur, Enver
Botter-Jensen, L
The purpose of this article is to make an initial consideration of the physical properties of electrons trapped at classic hydrogenic lattice defects in feldspar. We are particularly interested to determine the radial extent of the electron wavefunctions in the ground and excited states. It is shown that for NaAlSi3O8, the ground-state wavefunction is expected to be confined well within a single lattice unit cell, but the first excited state is far more extensive. being spread over several unit cells. This aspect is of direct relevance to understanding the nature of various luminescence processes in the materials. Under low-energy optical stimulation (hnu similar to 1.4 eV), luminescence can be a competitive process between direct electron-hole tunnelling recombination (with the charge still trapped at the defect sites), and free-to-bound recombination (after the excited state electron accesses the conduction band). We show that analysis of the thermal behaviour of the luminescence can be used to separate the two processes.
PHYSICS AND CHEMISTRY OF MINERALS

Suggestions

Defect-controlled transport properties of metallic atoms along carbon nanotube surfaces
Barinov, Alexei; Toffoli, Hande; Fabris, Stefano; Gregoratti, Luca; Aballe, Lucia; Dudin, Pavel; Baroni, Stefano; Kiskinova, Maya (American Physical Society (APS), 2007-07-01)
The diffusion mechanism of indium atoms along multiwalled carbon nanotubes is studied by means of photoemission spectromicroscopy and density functional theory calculations. The unusually high activation temperature for diffusion (approximate to 700 K), the complex C 1s and In 3d(5/2) spectra, and the calculated adsorption energies and diffusion barriers suggest that the indium transport is controlled by the concentration of defects in the C network and proceeds via hopping of indium adatoms between C vacan...
Electronic properties of a large quantum dot at a finite temperature
Gulveren, B; Atav, U; Tomak, Mehmet (Elsevier BV, 2005-09-01)
The physical properties of a two-dimensional parabolic quantum dot composed of large number of interacting electrons are numerically determined by the Thomas Fermi (TF) method at a finite temperature. Analytical solutions are given for zero temperature for comparative purposes. The exact solution of the TF equation is obtained for the non-interacting system at finite temperatures. The effect of the number of particles and temperature on the properties are investigated both for interacting and non-interactin...
Novel RDX-Based Cage and Cage-Like Nitramines
Türker, Burhan Lemi; Bayar, Caglar Celik; Turhan, Hamza (Informa UK Limited, 2013-10-01)
1,3,5-Trinitroperhydro-1,3,5-triazine (RDX)-based cage and cage-like nitramines in which two RDX molecules are linked to each other via three and two carbon atoms, respectively, have been investigated computationally using density functional theory (DFT) at a B3LYP/6-31G(d,p) theoretical level. The study focused on finding out how the quantum chemical and detonation properties of RDX change if two RDX molecules come together and form these structures. Both considered nitramines exhibited higher heats of for...
Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations
Wade, Abdou-Ciss; Lizzit, Silvano; Petaccia, Luca; Goldoni, Andrea; Diop, Djibril; Toffoli, Hande; Fabris, Stefano; Baroni, Stefano (AIP Publishing, 2010-06-01)
The electronic structure of single and multiple layers of C-60 molecules deposited on a Rh(100) surface is investigated by means of valence photoemission spectroscopy and density functional theory calculations. The binding of the fullerene monolayer to the metal surface yields the appearance of a new state in the valence band spectrum crossing the Fermi level. Insight into the metallization of the metal/fullerene interface is provided by the calculated electronic structure that allows us to correlate the me...
Progressive structural and electronic properties of nano-structured carbon atomic chains
Usanmaz, D.; Srivastava, G. P. (AIP Publishing, 2013-05-21)
Ab initio calculations, based on the planewave pseudopotential method and the density functional theory, have been reported on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated thin armchair graphene nanoribbons (N-a-AGNR) of dimer line numbers N-a = 4 and 5. We have considered chains of several lengths (n = 4-9 atoms) and with different forms of attachment with the AGNRs. It is found that odd-numbered chains are metallic in nature, with ...
Citation Formats
N. POOLTON, J. Wallinga, A. MURRAY, E. Bulur, and L. Botter-Jensen, “Electrons in feldspar I: on the wavefunction of electrons trapped at simple lattice defects,” PHYSICS AND CHEMISTRY OF MINERALS, pp. 210–216, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/43005.