MMM1D: A method for calculating electrostatic interactions in one-dimensional periodic geometries

2005 ◽  
Vol 123 (14) ◽  
pp. 144103 ◽  
Author(s):  
Axel Arnold ◽  
Christian Holm
Keyword(s):  
Electrostatic Interactions ◽  
One Dimensional

catena-Poly[1-ethyl-4-methylpyridinium [argentate(I)-di-μ-iodido]]

2007 ◽  
Vol 63 (11) ◽  
pp. m2846-m2847 ◽  
Author(s):  
Yun Jie Wang ◽  
Hao Hong Li ◽  
Zhi Rong Chen ◽  
Chang Cang Huang ◽  
Ji Bo Liu
Keyword(s):  
Hydrogen Bond ◽  
Title Compound ◽  
Electrostatic Interactions ◽  
Crystal Packing ◽  
Chain Structure ◽  
Dimensional Chain ◽  
One Dimensional ◽  
Self Assembling ◽  
Compound C ◽  
Tetrahedral Environment

The title compound, {(C8H12N)[AgI2]} n , was synthesized by a self-assembling reaction of 1-ethyl-4-methylpyridinium iodide and silver(I) iodide. The anion adopts a one-dimensional chain structure with the Ag atom in the chain in a nearly regular tetrahedral environment. The crystal packing is stabilized by electrostatic interactions and by a C—H...I hydrogen bond between a methylene H atom of the ethyl substituent and an I atom.

Intra- and inter-ion-pair protonic-hydridic bonding in polyhydridobis(phosphine)rhenates

2001 ◽  
Vol 79 (5-6) ◽  
pp. 964-976 ◽  
Author(s):  
Kamaluddin Abdur-Rashid ◽  
Alan J Lough ◽  
Robert H Morris
Keyword(s):  
Self Assembly ◽  
Electrostatic Interactions ◽  
Ion Pairs ◽  
Low Frequency ◽  
Chain Structure ◽  
Ion Pair ◽  
Proton Donor ◽  
Phosphine Ligands ◽  
Zigzag Chain ◽  
One Dimensional

The hexahydridobis(phosphine)rhenate anions, [ReH6(PR3)2]- (PR3 = PCy3, P-i-Pr3, PPh3, PMe3) were generated by potassium hydride deprotonation of the neutral heptahydride conjugate acids (ReH7(PR3)2), isolated as their [K(18-crown-6)]+ and [K(1,10-diaza-18-crown-6)]+ salts, and characterized by NMR and IR spectroscopy and elemental analyses. Structures from single crystal X-ray diffraction were obtained for the [K(1,10-diaza-18-crown-6)]+salts and these indicate the presence of short protonic—hydridic bonds involving the hydrides of the anions and the proton donor NH moieties of the cations. The structure of [K(1,10-diaza-18-crown-6)][ReH6(P-i-Pr3)2] adopts a one-dimensional zigzag chain with alternating cations and anions connected and held together by inter-ion N-H···Hx-Re interactions (x = 1 or 2). Short distances between the NH protons of the cations and hydrides of the anion ranging from 1.6 to 1.9 Å are estimated for this complex. A different kind of chain structure is observed for [K(1,10-diaza-18-crown-6)][ReH6(PMe3)2] in which the combined effects of inter-ion protonic—hydridic bonding (N-H···Hx-Re) and inter-ion electrostatic interactions (ReH-x···K+···H-xRe), result in one-dimensional networks of alternating cations and anions, with the metals and hydrides occupying the interior and the organic moieties of the phosphine ligands and crown ether lining the exterior of cylindrical supramolecular assemblies. A combination of intra- and inter-ion protonic-hydridic and intra-ion-pair electrostatic interactions in [K(1,10-diaza-18-crown-6)][ReH6(PPh3)2] result in the formation of discrete two-dimensional {[K(1,10-diaza-18-crown-6)][ReH6(PPh3)2]}4 tetramers. The PCy3 salt is disordered but appears to consist of isolated 1:1 ion pairs containing strong intra-ion-pair NH···HRe bonding. The solid-state IR spectra of the [K(1,10-diaza-18-crown-6)]+ salts show low-frequency shifts for the NH bands relative to [K(1,10-diaza-18-crown-6)][BPh4], and perturbed Re-H bands relative to those in the [K(18-crown-6)]+ salts. The magnitude of ΔνNH is related to the basicity of the anion as indicated by the pKαTHF of the conjugate acid form (ReH7(PR3)2), which increases as PPh3 < < PMe3 < P-i-Pr3 < PCy3. Solution 1H NMR, NOE, and T1 relaxation measurements of [K(1,10-diaza-18-crown-6)][ReH6(PPh3)2] indicate that these interactions also persist in toluene solutions of this compound.Key words: rhenium, hydride, phosphine, hydrogen bonding, self-assembly.

Self-organizing atom chains

2017 ◽  
Author(s):  
Arie van Houselt ◽  
Harold J.W. Zandvliet
Keyword(s):  
Free Electron ◽  
Electrostatic Interactions ◽  
Dimensional System ◽  
Electron Systems ◽  
Electron Model ◽  
One Dimensional ◽  
Free Electron Model ◽  
Peierls Instability ◽  
The One ◽  
Self Organizing

This article examines the intriguing physical properties of nanowires, with particular emphasis on self-organizing atom chains. It begins with an overview of the one-dimensional free electron model and some interesting phenomena of one-dimensional electron systems. It derives an expression for the 1D density of states, which exhibits a singularity at the bottom of the band and extends the free-electron model, taking into consideration a weak periodic potential that is induced by the lattice. It also describes the electrostatic interactions between the electrons and goes on to discuss two interesting features of 1D systems: the quantization of conductance and Peierls instability. Finally, the article presents the experimental results of a nearly ideal one-dimensional system, namely self-organizing platinum atom chains on a Ge(001) surface, focusing on their formation, quantum confinement between the Pt chains and the occurrence of a Peierls transition within the chains.

scholarly journals Solid-state porphyrin interactions with oppositely charged peripheral groups

2015 ◽  
Vol 19 (12) ◽  
pp. 1256-1261 ◽  
Author(s):  
W. Robert Scheldt ◽  
Beisong Cheng ◽  
Allen G. Oliver ◽  
John A. Goodwin
Keyword(s):  
Molecular Structure ◽  
Solid State ◽  
Electrostatic Interactions ◽  
Crystal And Molecular Structure ◽  
One Dimensional ◽  
Phenyl Rings ◽  
Oppositely Charged ◽  
Porphyrin Rings

The crystallization and the crystal and molecular structure of a very slightly soluble electrostatically interacting pair of porphyrins is described. The tetra-anion 5,10,15,20-tetrakis-(4-sulfonatophenyl)-21,23H-porphyrin [H2TPPSO3][Formula: see text] and the tetra-cation 5,10,15,20-tetra([Formula: see text]-methylpyridyl)21H,23H-porphyrin [H2TMePyP][Formula: see text] are found to form an alternating one-dimensional stack that is stabilized by electrostatic interactions between the porphyrin rings but also by [Formula: see text] interactions between all substituted phenyl rings in the ensemble. The resulting interactions between the porphyrins is exceptionally tight.

A one-dimensional self-gravitating stellar gas

1966 ◽  
Vol 25 ◽  
pp. 46-48 ◽  
Author(s):  
M. Lecar
Keyword(s):  
Gravitational Field ◽  
Phase Space ◽  
Motion Picture ◽  
Space Distribution ◽  
Two Dimensional ◽  
One Dimensional ◽  
Phase Space Distribution ◽  
Dimensional Phase Space ◽  
The Mean

“Dynamical mixing”, i.e. relaxation of a stellar phase space distribution through interaction with the mean gravitational field, is numerically investigated for a one-dimensional self-gravitating stellar gas. Qualitative results are presented in the form of a motion picture of the flow of phase points (representing homogeneous slabs of stars) in two-dimensional phase space.

Electron-Mirror Microscopic Aspects of Ferroelectric Domains of BaTiO3 And Ca2Sr (C2H5CO2)6

1970 ◽  
Vol 28 ◽  
pp. 478-479
Author(s):  
Teruo Someya ◽  
Jinzo Kobayashi
Keyword(s):  
Surface Layer ◽  
Electric Fields ◽  
Quantitative Study ◽  
Recent Progress ◽  
Ferroelectric Domain ◽  
Resolving Power ◽  
Surface Pattern ◽  
Crystal Surfaces ◽  
One Dimensional ◽  
Ferroelectric Domains

Recent progress in the electron-mirror microscopy (EMM), e.g., an improvement of its resolving power together with an increase of the magnification makes it useful for investigating the ferroelectric domain physics. English has recently observed the domain texture in the surface layer of BaTiO3. The present authors ) have developed a theory by which one can evaluate small one-dimensional electric fields and/or topographic step heights in the crystal surfaces from their EMM pictures. This theory was applied to a quantitative study of the surface pattern of BaTiO3).

Structure and function of neural networks in the retina

1988 ◽  
Vol 46 ◽  
pp. 26-27
Author(s):  
Peter Sterling
Keyword(s):  
Ganglion Cells ◽  
Three Dimensional ◽  
Structure And Function ◽  
Synaptic Connections ◽  
Visual Axis ◽  
One Dimensional ◽  
Cat Retina ◽  
Ultrathin Sections ◽  
And Function ◽  
Insight Into

The synaptic connections in cat retina that link photoreceptors to ganglion cells have been analyzed quantitatively. Our approach has been to prepare serial, ultrathin sections and photograph en montage at low magnification (˜2000X) in the electron microscope. Six series, 100-300 sections long, have been prepared over the last decade. They derive from different cats but always from the same region of retina, about one degree from the center of the visual axis. The material has been analyzed by reconstructing adjacent neurons in each array and then identifying systematically the synaptic connections between arrays. Most reconstructions were done manually by tracing the outlines of processes in successive sections onto acetate sheets aligned on a cartoonist's jig. The tracings were then digitized, stacked by computer, and printed with the hidden lines removed. The results have provided rather than the usual one-dimensional account of pathways, a three-dimensional account of circuits. From this has emerged insight into the functional architecture.

Intergrowth of modulated structures in high Tc Bi-Sr-Ca-Cu-O superconductors

1990 ◽  
Vol 48 (4) ◽  
pp. 76-77
Author(s):  
A.Q. He ◽  
G.W. Qiao ◽  
J. Zhu ◽  
H.Q. Ye
Keyword(s):  
Twin Structure ◽  
Modulated Structure ◽  
High Tc ◽  
One Dimensional ◽  
Lattice Constants ◽  
Superconducting Phases ◽  
Modulated Structures ◽  
Layer Structures

Since the first discovery of high Tc Bi-Sr-Ca-Cu-O superconductor by Maeda et al, many EM works have been done on it. The results show that the superconducting phases have a type of ordered layer structures similar to that in Y-Ba-Cu-O system formulated in Bi2Sr2Can−1CunO2n+4 (n=1,2,3) (simply called 22(n-1) phase) with lattice constants of a=0.358, b=0.382nm but the length of c being different according to the different value of n in the formulate. Unlike the twin structure observed in the Y-Ba-Cu-O system, there is an incommensurate modulated structure in the superconducting phases of Bi system superconductors. Modulated wavelengths of both 1.3 and 2.7 nm have been observed in the 2212 phase. This communication mainly presents the intergrowth of these two kinds of one-dimensional modulated structures in 2212 phase.

Electronic structure studies of conducting polymers by electron energy-loss spectroscopy

1996 ◽  
Vol 54 ◽  
pp. 160-161
Author(s):  
J. Fink
Keyword(s):  
Electronic Structure ◽  
Conducting Polymers ◽  
Conjugated Polymers ◽  
Electron Acceptors ◽  
Electron Donors ◽  
Light Emitting ◽  
One Dimensional ◽  
New Class ◽  
Electrical Conductivities ◽  
Electron Energy Loss

Conducting polymers comprises a new class of materials achieving electrical conductivities which rival those of the best metals. The parent compounds (conjugated polymers) are quasi-one-dimensional semiconductors. These polymers can be doped by electron acceptors or electron donors. The prototype of these materials is polyacetylene (PA). There are various other conjugated polymers such as polyparaphenylene, polyphenylenevinylene, polypoyrrole or polythiophene. The doped systems, i.e. the conducting polymers, have intersting potential technological applications such as replacement of conventional metals in electronic shielding and antistatic equipment, rechargable batteries, and flexible light emitting diodes.Although these systems have been investigated almost 20 years, the electronic structure of the doped metallic systems is not clear and even the reason for the gap in undoped semiconducting systems is under discussion.

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