Critical thoughts on computing atom condensed Fukui functions Bultinck and Stijn Fias
... Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the ...
... Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the ...
ATOMISTIC INTERACTIONS IN STM ATOM MANIPULATION A
... A cluster of silver atoms was created by a controlled tip-sample contact. Single atoms were extracted from the cluster by using STM tip induced lateral manipulation. To investigate the mechanism of extraction in detail, atom extraction was carried out for different values of manipulation voltage and ...
... A cluster of silver atoms was created by a controlled tip-sample contact. Single atoms were extracted from the cluster by using STM tip induced lateral manipulation. To investigate the mechanism of extraction in detail, atom extraction was carried out for different values of manipulation voltage and ...
Infrared Spectroscopy of Trapped Gases in Metal
... There is still much to be learned about metal-organic framework structures and the nature of the binding mechanism of CO2 and other gases to their surfaces. The work presented in this thesis has two overarching goals. The first is to probe through infrared spectroscopy the nature of the interactions ...
... There is still much to be learned about metal-organic framework structures and the nature of the binding mechanism of CO2 and other gases to their surfaces. The work presented in this thesis has two overarching goals. The first is to probe through infrared spectroscopy the nature of the interactions ...
Production and Deposition of Copper Clusters Using Magnetron
... In the next chapter the setup and the key components are described. First an overview of the setup and the beam path is given. This is followed by a description of the working principles of the vacuum system as well as turbomolecular and rotary vane pumps. Then a description of the magnetron source ...
... In the next chapter the setup and the key components are described. First an overview of the setup and the beam path is given. This is followed by a description of the working principles of the vacuum system as well as turbomolecular and rotary vane pumps. Then a description of the magnetron source ...
Main_Article_revised_version
... device. A soft UVA light source was used as the excitation source for the photocatalytic reaction (365 nm –Vilber Lourmat 2 x 8W, Figure S1), which was shone from above (i.e. lamp – ink – sample – substrate). The lamp flux was measured using a UVX-Radiometer equipped with a UVX-36 sensor (λ = 365 ± ...
... device. A soft UVA light source was used as the excitation source for the photocatalytic reaction (365 nm –Vilber Lourmat 2 x 8W, Figure S1), which was shone from above (i.e. lamp – ink – sample – substrate). The lamp flux was measured using a UVX-Radiometer equipped with a UVX-36 sensor (λ = 365 ± ...
RIKEN Accelerator Progress Report
... During the past one year the cyclotron was in good condition as before. A small computer was introduced to aid the operation of the cyclotron. The RILAC has been in steady operation in this period. Various kinds of ions of both gaseous and solid materials were accelerated in the frequency range of 1 ...
... During the past one year the cyclotron was in good condition as before. A small computer was introduced to aid the operation of the cyclotron. The RILAC has been in steady operation in this period. Various kinds of ions of both gaseous and solid materials were accelerated in the frequency range of 1 ...
Photoelectron Spectroscopy of SO3 at 355 and 266 nm
... of environmental problems. Among them, sulfur trioxide (SO3) has attracted attention as an intermediate in the conversion of SO2 to H2SO4, forming acid rain.1 The kinetics and mechanism of this reaction have been intensively studied experimentally2-4 and theoretically.5-8 Despite the reactivity of S ...
... of environmental problems. Among them, sulfur trioxide (SO3) has attracted attention as an intermediate in the conversion of SO2 to H2SO4, forming acid rain.1 The kinetics and mechanism of this reaction have been intensively studied experimentally2-4 and theoretically.5-8 Despite the reactivity of S ...
ammonia clusters - Department of Chemistry
... authors to suggest that it was present in a second solvation shell. The density functional theory 共DFT兲 calculations characterized both tetrahedral complexes in which four solvents were bound directly to the metal in a first solvation shell, denoted here as 共4⫹0兲, and clusters denoted 共3⫹1兲, in whic ...
... authors to suggest that it was present in a second solvation shell. The density functional theory 共DFT兲 calculations characterized both tetrahedral complexes in which four solvents were bound directly to the metal in a first solvation shell, denoted here as 共4⫹0兲, and clusters denoted 共3⫹1兲, in whic ...
3 Circuit Quantum Electrodynamics with Electrons on Helium
... 3.11. Top view of an electrostatic electron trap integrated into a capacitively-coupled coplanar waveguide resonator. . . . . . . . . . . . . . . . . . . . . . . . . . . . ...
... 3.11. Top view of an electrostatic electron trap integrated into a capacitively-coupled coplanar waveguide resonator. . . . . . . . . . . . . . . . . . . . . . . . . . . . ...
(NH3)n and NH2 - Sanov Group
... Solid theoretical foundations have been developed for understanding the resulting angular distributions for the cases of atomic and small molecular anions,8, 15–19 but it is less so for cluster anions. In general, PADs reflect the superposition of all allowed final states, as perhaps most apparent i ...
... Solid theoretical foundations have been developed for understanding the resulting angular distributions for the cases of atomic and small molecular anions,8, 15–19 but it is less so for cluster anions. In general, PADs reflect the superposition of all allowed final states, as perhaps most apparent i ...
Application of ion scattering techniques to characterize polymer
... natural length scale for many surface and interface phenomena is 100 A, comparable to the depth resolution of ERD. Since no one technique can provide the necessary depth resolution, lateral resolution, sensitivity and quantification, physical scientist are increasingly using a combination of comple ...
... natural length scale for many surface and interface phenomena is 100 A, comparable to the depth resolution of ERD. Since no one technique can provide the necessary depth resolution, lateral resolution, sensitivity and quantification, physical scientist are increasingly using a combination of comple ...
2004 “The Physics of attosecond light pulses”
... dependent on light pulses. The need for finer time resolution and the quest for higher peak power explain the continuous trend towards shorter laser pulses almost since the inception of the laser. The historical progress of ultra-short technology is summarized in figure 1. The first pulsed lasers ha ...
... dependent on light pulses. The need for finer time resolution and the quest for higher peak power explain the continuous trend towards shorter laser pulses almost since the inception of the laser. The historical progress of ultra-short technology is summarized in figure 1. The first pulsed lasers ha ...
Thesis-KM-oct11
... analysing data entailing the simultaneous collection of REMPI mass and frequency data over a certain mass area and frequency range into a single data matrix. This data matrix can be turned into a detailed 2D map of the measured area using commercial software such as Igor Pro and Labview which enable ...
... analysing data entailing the simultaneous collection of REMPI mass and frequency data over a certain mass area and frequency range into a single data matrix. This data matrix can be turned into a detailed 2D map of the measured area using commercial software such as Igor Pro and Labview which enable ...
Thesis-KM-oct11
... analysing data entailing the simultaneous collection of REMPI mass and frequency data over a certain mass area and frequency range into a single data matrix. This data matrix can be turned into a detailed 2D map of the measured area using commercial software such as Igor Pro and Labview which enable ...
... analysing data entailing the simultaneous collection of REMPI mass and frequency data over a certain mass area and frequency range into a single data matrix. This data matrix can be turned into a detailed 2D map of the measured area using commercial software such as Igor Pro and Labview which enable ...
Growth Mechanism and Electronic Structure of Zn3P2 on the Ga
... electronic properties of the surface and interface of pseudomorphic Zn3P2 epilayers grown on GaAs(001) were investigated using scanning tunneling microscopy/ spectroscopy and high-resolution X-ray photoelectron spectroscopy. Two interesting features of the growth process were observed: (1) vapor-pha ...
... electronic properties of the surface and interface of pseudomorphic Zn3P2 epilayers grown on GaAs(001) were investigated using scanning tunneling microscopy/ spectroscopy and high-resolution X-ray photoelectron spectroscopy. Two interesting features of the growth process were observed: (1) vapor-pha ...
Chapter 10
... • How to account for 3 bonds 120o apart using a spherical s orbital and p orbitals that are 90o apart? • Pauling said to modify VB approach with ...
... • How to account for 3 bonds 120o apart using a spherical s orbital and p orbitals that are 90o apart? • Pauling said to modify VB approach with ...
Computational Study of Structure and Reactivity
... VnOm Cluster Adsorbed on Anatase TiO2(001). The adsorption of VO on anatase TiO2 induces reconstruction of the TiO2 surface. Two TiO2 lattice oxygens are pulled out of the surface plane by the V atom to share bonding with the surface Ti, generating two pseudo-oxygen-vacancies in the process. This bo ...
... VnOm Cluster Adsorbed on Anatase TiO2(001). The adsorption of VO on anatase TiO2 induces reconstruction of the TiO2 surface. Two TiO2 lattice oxygens are pulled out of the surface plane by the V atom to share bonding with the surface Ti, generating two pseudo-oxygen-vacancies in the process. This bo ...
Publication: Electronic properties of liquid ammonia: A sequential
... quantum mechanics approach. Quantum mechanics calculations for the liquid phase are based on a reparametrized hybrid exchange-correlation functional that reproduces the electronic properties of ammonia clusters 关共NH3兲n; n = 1 – 5兴. For these small clusters, electron binding energies based on Green’s ...
... quantum mechanics approach. Quantum mechanics calculations for the liquid phase are based on a reparametrized hybrid exchange-correlation functional that reproduces the electronic properties of ammonia clusters 关共NH3兲n; n = 1 – 5兴. For these small clusters, electron binding energies based on Green’s ...
Generation and Application of Bessel Beams in Electron Microscopy
... potentially reaching efficiencies as large as 100% [5,6]. Here, we report a detailed study of electron Bessel beam generation using this technique. Bessel beams are widely used in photonics, and have recently been discussed theoretically in the context of a number of electron microscopy application ...
... potentially reaching efficiencies as large as 100% [5,6]. Here, we report a detailed study of electron Bessel beam generation using this technique. Bessel beams are widely used in photonics, and have recently been discussed theoretically in the context of a number of electron microscopy application ...
Appendix D – Raman Spectra
... replicate measurements, but the sample had a wide distribution of diameters to begin with, and different values likely would have been yielded. As mentioned earlier, these diameters are feasible and consistent with the literature for SWNT’s [5]. ...
... replicate measurements, but the sample had a wide distribution of diameters to begin with, and different values likely would have been yielded. As mentioned earlier, these diameters are feasible and consistent with the literature for SWNT’s [5]. ...
Untitled - X-Ray and Neutron Science
... software packages available for the X-ray range. There are two approaches to modelling such radiation and its interaction with matter: one based on the laws of geometric optics, ray-tracing, and another one formulated by the laws of physical optics and Fourier integrals, wavefronts propagation. The ...
... software packages available for the X-ray range. There are two approaches to modelling such radiation and its interaction with matter: one based on the laws of geometric optics, ray-tracing, and another one formulated by the laws of physical optics and Fourier integrals, wavefronts propagation. The ...
Version 1.6 - Clark Science Center
... There are three large subject areas in chemistry that this course deals with. These are the structure, color, and reactivity of molecules. Structure means we want to understand the arrangement in space of the nuclei and learn what we can about where the electrons are to be found between those nuclei ...
... There are three large subject areas in chemistry that this course deals with. These are the structure, color, and reactivity of molecules. Structure means we want to understand the arrangement in space of the nuclei and learn what we can about where the electrons are to be found between those nuclei ...
Auger electron spectroscopy
Auger electron spectroscopy (AES; pronounced [oʒe] in French) is a common analytical technique used specifically in the study of surfaces and, more generally, in the area of materials science. Underlying the spectroscopic technique is the Auger effect, as it has come to be called, which is based on the analysis of energetic electrons emitted from an excited atom after a series of internal relaxation events. The Auger effect was discovered independently by both Lise Meitner and Pierre Auger in the 1920s. Though the discovery was made by Meitner and initially reported in the journal Zeitschrift für Physik in 1922, Auger is credited with the discovery in most of the scientific community. Until the early 1950s Auger transitions were considered nuisance effects by spectroscopists, not containing much relevant material information, but studied so as to explain anomalies in x-ray spectroscopy data. Since 1953 however, AES has become a practical and straightforward characterization technique for probing chemical and compositional surface environments and has found applications in metallurgy, gas-phase chemistry, and throughout the microelectronics industry.