Atomic Model of CdSe QDs Containing Density Waves as Derived from PDF Analysis

2013 ◽  
Vol 1554 ◽  
Author(s):  
B. Palosz ◽  
W. Palosz ◽  
P. Wijewarnasuriya ◽  
S. Gierlotka ◽  
K. Skrobas ◽  
...  

ABSTRACTUsing a new methodology of elaboration of PDF data (G(r) function), which is based on the analysis of individual inter-atomic distances (ri), a function describing differences between average inter-atomic distances in CdSe nanograins derived experimentally and those in the parent bulk crystal was determined. Based on that methodology a unique atomic architecture of CdSe QDs is proposed. The results show that a good knowledge about the grain surface of nanocrystals alone may be insufficient for understanding the nanomaterials properties, and that the real atomic structure of the interior of nanograins is of importance as well.

2019 ◽  
Vol 91 ◽  
pp. 1-14 ◽  
Author(s):  
Kazimierz Skrobas ◽  
Svitlana Stelmakh ◽  
Stanislaw Gierlotka ◽  
Bogdan Palosz

2021 ◽  
Vol 2 (2) ◽  
pp. 21
Author(s):  
Andrea Durlo

Ernest Rutherford is remembered as the scientist who proposed a planetary atomic model that would overcome the atomic structure of the early 20th century, proposed by J.J. Thomson, and based on a volume of positive charge within which the negative charge was considered to be uniformly distributed. Reading Rutherford’s original paper published in 1911—allows us to compare the models of these two physicists and discuss the concept of the model itself.


2017 ◽  
Vol 5 (35) ◽  
pp. 18434-18441 ◽  
Author(s):  
Nathan Nakamura ◽  
Maxwell W. Terban ◽  
Simon J. L. Billinge ◽  
B. Reeja-Jayan

The effect of electromagnetic fields on nanoscale atomic structure was determined using synchrotron X-ray pair distribution function (PDF) analysis.


CrystEngComm ◽  
2016 ◽  
Vol 18 (8) ◽  
pp. 1439-1445 ◽  
Author(s):  
U. P. Gawai ◽  
H. A. Khawal ◽  
T. Shripathi ◽  
B. N. Dole

The fundamental atomic structure of pure and Co doped ZnS nanowires has been studied using pair distribution function (PDF) analysis. It was confirmed that samples have hexagonal (wurtzite) structure. The interatomic distance was calculated using PDF analysis. It was observed that the energy band gap decreases as Co content increases.


1978 ◽  
Vol 41 (3) ◽  
pp. 443-452
Author(s):  
Haiim B. Rosén

Phonological distinctions vanish in the course of the evolution of a language, but in diachronic phonology it is known that the distinctive oppositions involved do not necessarily disappear as a consequence thereof. Certain effects brought about by the ancient phonemes while they were still articulatorily different do survive after the originally distinct articulations have merged into one. The surviving effects are customarily called ‘reflexes’, that is, of the phonemes now extinct, and it is they that permit us to assume with a considerable degree of certainty that the distinctions now perceivable by virtue of the surviving effects were once vested in different phonemes in the same language. The doctrine of phoneme reflexes has contributed immensely to an ampler, more complete, and more refined knowledge of the sound system of the ancient Indo-European languages. In Semitics, however, this line of investigation has hitherto been much less exploited. While there can be no doubt that we have a fairly good knowledge of what might be termed ‘the common Semitic sound system’, such insights can only tell us what phonological distinctions exist in one historical Semitic language, while being absent from another, and how correspondences should be drawn up between them. The advantage, however, of the study of reflexes is that it affords insights into the mechanism of one and the same language and permits inferences on historically unattested distinctions as well as the reconstruction of a stage of a language prior to its earliest written documentation. We can grasp here the real difference between comparison and reconstruction: while comparison enlightens us as to how languages differ, it cannot make us see the true identity or physiognomy of any given language. This latter task is dependent upon the doctrine of reflexes. If certain otherwise common Semitic distinctions involving pharyngals are reflected in Early Akkadian as neatly regulated mechanisms of vocalic patterns, we must infer that it is not true to say that Akkadian is set apart from other Semitic languages by the absence in it of pharyngal articulations, because these articulations, since they left traces, could not have been absent in that language in its earliest stages. The identity of Akkadian will, therefore, have to be established on the ground of the presence, rather than the absence, of a certain statable number of pharynsal phonemes.


2021 ◽  
Vol 54 (1) ◽  
pp. 317-332
Author(s):  
Peter F. Peterson ◽  
Daniel Olds ◽  
Marshall T. McDonnell ◽  
Katharine Page

The total scattering method is the simultaneous study of both the real- and reciprocal-space representations of diffraction data. While conventional Bragg-scattering analysis (employing methods such as Rietveld refinement) provides insight into the average structure of the material, pair distribution function (PDF) analysis allows for a more focused study of the local atomic arrangement of a material. Generically speaking, a PDF is generated by Fourier transforming the total measured reciprocal-space diffraction data (Bragg and diffuse) into a real-space representation. However, the details of the transformation employed and, by consequence, the resultant appearance and weighting of the real-space representation of the system can vary between different research communities. As the worldwide total scattering community continues to grow, these subtle differences in nomenclature and data representation have led to conflicting and confusing descriptions of how the PDF is defined and calculated. This paper provides a consistent derivation of many of these different forms of the PDF and the transformations required to bridge between them. Some general considerations and advice for total scattering practitioners in selecting and defining the appropriate choice of PDF in their own research are presented. This contribution aims to benefit people starting in the field or trying to compare their results with those of other researchers.


2013 ◽  
Vol 1554 ◽  
Author(s):  
S. Stelmakh ◽  
W. Palosz ◽  
S. Gierlotka ◽  
K. Skrobas ◽  
B. Palosz

ABSTRACTThe structure of nanocrystalline diamond was approximated by spherical nanograins assuming that the grain core with a perfect crystal lattice is surrounded by a sequence of shells with (essentially) identical atomic architecture but with altered density. We call such a model a nanocrystal with density modulated waves. To examine the effect of density modulation present in nanograins, we built atomistic models of nanodiamond grains and compared the average values of inter-atomic distances calculated for the grains with density waves to those calculated for grains with the perfect, diamond crystal lattice. We show that the atomic structure of nanodiamond can be best described by a model where, between the inner core and the surface layer, three density waves with intermittent compressive and tensile strains exist. The sequence of the density waves is preserved in all examined nanodiamond samples without regard to chemical treatment and vacuum annealing (at up to 1200°C).


2003 ◽  
Vol 806 ◽  
Author(s):  
Despina Louca ◽  
K. Ahn ◽  
A. K. Soper ◽  
S. J. Poon ◽  
G. J. Shiflet

ABSTRACTThe local atomic structure of Al87Ni7Nd6 amorphous metallic glass was determined upon heating by neutron diffraction and the pair density function (PDF) analysis. Two isotopes of Ni with very different scattering intensities were used (58Ni and 60Ni) to separate the local environment of the transition metal. A distinct pre-peak observed in reciprocal space arises because of chemical clustering of Ni atoms. With increasing temperature the coherence length of this peak increases indicating an enhancement in atomic clustering. In addition, precipitation of Al metal is first observed at 200 °C with heating. Binary and ternary Al phases form as the temperature increases further to 500 °C although the majority crystalline phase is Al. The local atomic topology at the intermediate temperatures can be represented with a model that is a combination of the atomic structure at room temperature plus Al.


2021 ◽  
Vol 6 (4) ◽  
pp. 48
Author(s):  
Sharon S. Philip ◽  
Anushika Athauda ◽  
Yosuke Goto ◽  
Yoshikazu Mizuguchi ◽  
Despina Louca

The local atomic structure of the non-magnetic layered superconductor Bi4O4S3 was investigated using neutron diffraction and pair density function (PDF) analysis. Although on average, the crystal structure is well ordered, evidence for local, out–of–plane sulfur distortions is provided, which may act as a conduit for charge transfer from the SO4 blocks into the superconducting BiS2 planes. In contrast with LaO1−xFxBiS2, no sulfur distortions were detected in the planes, which indicates that charge density wave fluctuations are not supported in Bi4O4S3.


1984 ◽  
Vol 37 ◽  
Author(s):  
F. K. LeGoues ◽  
W. Krakow ◽  
P. S. Ho

AbstractAl was deposited on Si(l l l) and observed by cross-sectional electron microscopy, both in the annealed and as deposited states. It is shown that Al is strongly textured when deposited on Si(111), with Al(111)//Si(111) and AI<110>//Si<110> or AI(100)//Si(111) and AI<I10>//Si<110>. Annealed samples are completely epitaxial with A1(111)//Si(111) and A1<110>//Si<110>. Lattices imaging of the interfaces shows an amorphous layer (native Si oxide) between Al and Si, in the as-deposited case. The two lattices are in contact only at pinholes in the native oxide and fringes on both sides of the interface are seen to be continuous through the interface only at those points. Annealed samples do not show any amorphous or disordered layer at the interface: The two lattices are completely in contact, with lattice fringes extending from one side of the interface to the other. An atomic model of the annealed interface, based on energy considerations and consistent with TEM observations, is proposed.


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