A setting of the periodic table of the Elements allowing easy deduction of electronic structures of biomolecules

1986 ◽  
Vol 14 (4) ◽  
pp. 179
Author(s):  
Jose M. Macarulla ◽  
Aida Marino ◽  
Alberto Macarulla
Keyword(s):  
Electronic Structures ◽  
Periodic Table

VESCF-MO studies of molecules containing atoms from the second row of the Periodic Table. II. Properties of the fluorides of silicon, phosphorus, sulphur, and chlorine for a minimal basis set excluding 3d-orbitals

1968 ◽  
Vol 21 (11) ◽  
pp. 2605 ◽  
Author(s):  
RD Brown ◽  
JB Peel
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Periodic Table ◽  
Central Atom ◽  
Dipole Moments ◽  
Coulomb Repulsion ◽  
Basis Set ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Minimal Basis

A study has been made of the electronic structures of the fluorides of silicon, phosphorus, sulphur, and chlorine by the VESCF molecular-orbital method with a minimal basis set, not including 3d-orbitals on the central atom. It proves possible to understand variations in bond lengths and charges on fluorine ligands, dipole moments, force constants, and some n.q.r. data. The calculations are found to be sensitive to assumptions about scaling factors for monocentric coulomb repulsion integrals and penetration integrals. We have not discovered any justification for including 3d-orbitals in the description of the electronic structure of these molecules.

Electronic Structure of CuZr and PdSi Metallic Glasses

1981 ◽  
Vol 8 ◽  
Author(s):  
Francisco A. Leon ◽  
Keith H. Johnson
Keyword(s):  
Metallic Glasses ◽  
Electronic Structures ◽  
Amorphous Alloys ◽  
Periodic Table ◽  
Quantitative Agreement ◽  
Photoelectron Spectra ◽  
Orbital Method ◽  
Transition Elements ◽  
Glass Forming ◽  
The Right

ABSTRACTThe local electronic structures of representative amorphous alloys have been calculated using the SCF-Xα-SW cluster molecular orbital method. Prototype cluster models have been constructed for Cu-Zr and Pd-Si alloys which exemplify two major classes of binary (A-B) glass-forming systems, namely: (1) metallic glasses based on noble or transition elements (e.g., A=Cu) toward the right of the periodic table and transition elements (e.g., B=Zr) toward the left of the periodic table; (2) metalloid glasses based on transition elements (e.g., A=Pd) toward the middle of the periodic table and nonmetallic elements (e.g., B=Si) toward the right of the periodic table. The calculated electronic structures are in good quantitative agreement with, and provide an interpretation of, published photoelectron spectra for the above amorphous alloys.

Evolution of the periodic table through the synthesis of new elements

2019 ◽  
Vol 107 (9-11) ◽  
pp. 771-801 ◽  
Author(s):  
Alexander T. Chemey ◽  
Thomas E. Albrecht-Schmitt
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Periodic Table ◽  
Relativistic Effects ◽  
Heavy Elements ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Fusion Reactions ◽  
Nuclear Fusion Reactions ◽  
The Impact

Abstract This brief introduction to the synthesis and chemistry of elements discovered since 1940 is focused primarily on Z=93–118. The goal of this work is not to simply catalogue the nuclear fusion reactions needed to prepare new elements, but rather to focus on the chemical and physical properties that these elements possess. These elements share a single common feature in that they all have large Z values, and thus have electronic structures that are significantly altered by both scalar relativistic effects and spin-orbit coupling. These effects scale nonlinearly with increasing Z and create unexpected deviations both across series and down groups of elements. The magnitude of these effects is large enough that orbital energies rearrange and mix in ways that complicate incomplete depictions of electronic structure that are based solely on electron repulsion. Thus, the primary aim of this review is to document the impact of relativistic effects on electronic structure and how this has altered not just our understanding of the chemistry of heavy elements, but has even created in the need to rearrange the Periodic Table itself.

scholarly journals Trends of elemental adsorption on graphene

2016 ◽  
Vol 94 (5) ◽  
pp. 437-447 ◽  
Author(s):  
Hantarto Widjaja ◽  
Mohammednoor Altarawneh ◽  
Zhong-Tao Jiang
Keyword(s):  
Fermi Energy ◽  
Electronic Structures ◽  
Periodic Table ◽  
Energy Shift ◽  
Atomic Ratio ◽  
Electronic Energy ◽  
Migration Energy ◽  
Energy Band Gap ◽  
Complex Adsorption ◽  
Electronic Energy Band

Adding impurities or doping through adsorption is an effective way to tailor the properties of graphene-based materials. The capability of making predictions with regard to the trends of elemental adsorption on graphene is crucial to a better understanding of the more complex adsorption cases. It also provides useful guidelines for fabricating 2D graphene materials with novel properties. In this review, we show trends of elemental adsorption on graphene with elements of the periodic table, based on previous studies and supplemented with our recent calculations. We also discuss the effects of atomic ratios on some properties of this element-adsorbed graphene system. Trends of properties studied include binding energy, most stable site, adatom height, migration energy, Fermi energy shift, graphene distortion, magnetization, charge transfer, and electronic energy band gap at Fermi energy. Certainly, there is ample scope to investigate the electronic structures of elemental adsorption on graphene based on period and group of the periodic table, and atomic ratio.

Multislice calculations for quasi-periodic and non-periodic objects

1990 ◽  
Vol 48 (4) ◽  
pp. 138-139
Author(s):  
R. Herrera ◽  
A. Gómez
Keyword(s):  
Electron Diffraction ◽  
Computer Simulations ◽  
Periodic Table ◽  
Amorphous Materials ◽  
Space Group ◽  
Essential Step ◽  
Shape Effects ◽  
Atomic Scattering ◽  
Diffraction Patterns ◽  
Periodic Continuation

Computer simulations of electron diffraction patterns and images are an essential step in the process of structure and/or defect elucidation. So far most programs are designed to deal specifically with crystals, requiring frequently the space group as imput parameter. In such programs the deviations from perfect periodicity are dealt with by means of “periodic continuation”.However, for many applications involving amorphous materials, quasiperiodic materials or simply crystals with defects (including finite shape effects) it is convenient to have an algorithm capable of handling non-periodicity. Our program “HeGo” is an implementation of the well known multislice equations in which no periodicity assumption is made whatsoever. The salient features of our implementation are: 1) We made Gaussian fits to the atomic scattering factors for electrons covering the whole periodic table and the ranges [0-2]Å−1 and [2-6]Å−1.

The Nature of Oxide Surfaces: Topographic and Electronic Structure

1993 ◽  
Vol 51 ◽  
pp. 966-967
Author(s):  
Dawn A. Bonnell ◽  
Yong Liang
Keyword(s):  
Transition Metal Oxides ◽  
Electronic Structures ◽  
Recent Progress ◽  
Spatial Localization ◽  
Level Of Detail ◽  
Scanning Tunneling ◽  
Oxide Surfaces ◽  
Tunneling Microscopy ◽  
Considerable Effort ◽  
Complete Understanding

Recent progress in the application of scanning tunneling microscopy (STM) and tunneling spectroscopy (STS) to oxide surfaces has allowed issues of image formation mechanism and spatial resolution limitations to be addressed. As the STM analyses of oxide surfaces continues, it is becoming clear that the geometric and electronic structures of these surfaces are intrinsically complex. Since STM requires conductivity, the oxides in question are transition metal oxides that accommodate aliovalent dopants or nonstoichiometry to produce mobile carriers. To date, considerable effort has been directed toward probing the structures and reactivities of ZnO polar and nonpolar surfaces, TiO2 (110) and (001) surfaces and the SrTiO3 (001) surface, with a view towards integrating these results with the vast amount of previous surface analysis (LEED and photoemission) to build a more complete understanding of these surfaces. However, the spatial localization of the STM/STS provides a level of detail that leads to conclusions somewhat different from those made earlier.

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