Surface relaxation in water clusters: Evidence from theoretical analysis of the oxygen 1s photoelectron spectrum

2008 ◽  
Vol 128 (15) ◽  
pp. 154710 ◽  
Author(s):  
M. Abu-samha ◽  
K. J. Børve
Keyword(s):  
Theoretical Analysis ◽  
Photoelectron Spectrum ◽  
Water Clusters ◽  
Surface Relaxation

THE TEMPERATURE DEPENDENCE OF THE SURFACE RELAXATION OF Cu(111) AND Ag(111) — EVIDENCE FOR GIANT ANHARMONIC EFFECTS

1997 ◽  
Vol 04 (06) ◽  
pp. 1091-1094 ◽  
Author(s):  
K. H. CHAE ◽  
H. C. LU ◽  
P. STATIRIS ◽  
T. GUSTAFSSON
Keyword(s):  
Theoretical Analysis ◽  
Temperature Dependence ◽  
Lattice Constant ◽  
Room Temperature ◽  
Surface Relaxation ◽  
Medium Energy ◽  
Ion Scattering ◽  
Surface Vibration ◽  
Anharmonic Effects ◽  
Medium Energy Ion Scattering

We have used medium energy ion scattering with channeling and blocking to measure the spacing between the two outermost atomic layers on the (111) faces of Cu and Ag as a function of temperature. The Ag (111) surface undergoes a dramatic transformation from being slightly contracted at room temperature to being strongly expanded (+10% of the bulk spacing) around 900°C. Cu (111) shows similar but smaller effects. The change of the surface lattice constant is paralleled by large enhancements of the surface vibration amplitudes. We therefore conclude that our observations are due to large anharmonic effects at the surface. We further discuss our results in terms of a recent microscopic theoretical analysis.

The local structure of small water clusters: imprints on the core-level photoelectron spectrum

2009 ◽  
Vol 42 (5) ◽  
pp. 055201 ◽  
Author(s):  
M Abu-samha ◽  
K J Børve ◽  
M Winkler ◽  
J Harnes ◽  
L J Sæthre ◽  
...  
Keyword(s):  
Local Structure ◽  
Photoelectron Spectrum ◽  
Water Clusters ◽  
Core Level ◽  
Small Water ◽  
The Core

Theoretical Analysis of Pyridine Protonation in Water Clusters of Increasing Size

ChemPhysChem ◽  
2004 ◽  
Vol 6 (1) ◽  
pp. 139-147 ◽  
Author(s):  
M. Carmen Sicilia ◽  
Camelia Muñoz-Caro ◽  
Alfonso Niño
Keyword(s):  
Theoretical Analysis ◽  
Water Clusters

Graph theoretical analysis of water clusters

1991 ◽  
Vol 95 (26) ◽  
pp. 10609-10617 ◽  
Author(s):  
T. P. Radhakrishnan ◽  
William C. Herndon
Keyword(s):  
Theoretical Analysis ◽  
Water Clusters ◽  
Graph Theoretical Analysis

Theoretical Analysis of the Formylmethylene Anion Photoelectron Spectrum: Importance of Wolff Rearrangement Dynamics

2020 ◽  
Vol 124 (47) ◽  
pp. 9721-9728
Author(s):  
Takaaki Miyazaki ◽  
Yuya Watabe ◽  
Yu Hashimoto ◽  
Yukinobu Takahashi ◽  
Yutaro Sugiura ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Photoelectron Spectrum ◽  
Wolff Rearrangement

Microdiffraction Patterns of Small Metallic Particles II; Theoretical Analysis

1982 ◽  
Vol 40 ◽  
pp. 668-669
Author(s):  
A. Gómez ◽  
P. Schabes-Retchkiman ◽  
M. José-Yacamán ◽  
T. Ocaña
Keyword(s):  
Experimental Data ◽  
Electron Diffraction ◽  
Theoretical Analysis ◽  
Size Range ◽  
Dynamical Theory ◽  
Metallic Particles ◽  
Splitting Effect

The splitting effect that is observed in microdiffraction pat-terns of small metallic particles in the size range 50-500 Å can be understood using the dynamical theory of electron diffraction for the case of a crystal containing a finite wedge. For the experimental data we refer to part I of this work in these proceedings.

The limits of strain and lattice parameter measurements by CBED

1989 ◽  
Vol 47 ◽  
pp. 518-519
Author(s):  
Hamish L. Fraser
Keyword(s):  
Electron Beam ◽  
Mirror Symmetry ◽  
Local Symmetry ◽  
Lattice Parameter ◽  
Growth Direction ◽  
Surface Relaxation ◽  
Strained Layer ◽  
Axis Parallel ◽  
Local Lattice ◽  
Strained Layer Superlattice

The topic of strain and lattice parameter measurements using CBED is discussed by reference to several examples. In this paper, only one of these examples is referenced because of the limitation of length. In this technique, scattering in the higher order Laue zones is used to determine local lattice parameters. Work (e.g. 1) has concentrated on a model strained-layer superlattice, namely Si/Gex-Si1-x. In bulk samples, the strain is expected to be tetragonal in nature with the unique axis parallel to [100], the growth direction. When CBED patterns are recorded from the alloy epi-layers, the symmetries exhibited by the patterns are not tetragonal, but are in fact distorted from this to lower symmetries. The spatial variation of the distortion close to a strained-layer interface has been assessed. This is most readily noted by consideration of Fig. 1(a-c), which show enlargements of CBED patterns for various locations and compositions of Ge. Thus, Fig. 1(a) was obtained with the electron beam positioned in the center of a 5Ge epilayer and the distortion is consistent with an orthorhombic distortion. When the beam is situated at about 150 nm from the interface, the same part of the CBED pattern is shown in Fig. 1(b); clearly, the symmetry exhibited by the mirror planes in Fig. 1 is broken. Finally, when the electron beam is positioned in the center of a 10Ge epilayer, the CBED pattern yields the result shown in Fig. 1(c). In this case, the break in the mirror symmetry is independent of distance form the heterointerface, as might be expected from the increase in the mismatch between 5 and 10%Ge, i.e. 0.2 to 0.4%, respectively. From computer simulation, Fig.2, the apparent monocline distortion corresponding to the 5Ge epilayer is quantified as a100 = 0.5443 nm, a010 = 0.5429 nm and a001 = 0.5440 nm (all ± 0.0001 nm), and α = β = 90°, γ = 89.96 ± 0.02°. These local symmetry changes are most likely due to surface relaxation phenomena.

Theoretical analysis of a monopole antenna with conducting flat disk above the earth

2001 ◽  
Vol 84 (7) ◽  
pp. 27-36
Author(s):  
Aki Yuasa ◽  
Daisuke Itatsu ◽  
Naoki Inagaki ◽  
Nobuyoshi Kikuma
Keyword(s):  
Theoretical Analysis ◽  
Monopole Antenna ◽  
The Earth ◽  
Flat Disk
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