Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties

2019 ◽  
Vol 151 (20) ◽  
pp. 204301 ◽  
Author(s):  
Henrique M. Cezar ◽  
Gustavo G. Rondina ◽  
Juarez L. F. Da Silva
Keyword(s):  
Thermodynamic Properties ◽  
Electronic Properties ◽  
Phase Changes ◽  
Structural Effects

Structural Effects on the Electronic Properties of Extended Fused-Ring Thieno[3,4-b]pyrazine Analogues

2011 ◽  
Vol 76 (15) ◽  
pp. 6383-6388 ◽  
Author(s):  
Jon P. Nietfeld ◽  
Ryan L. Schwiderski ◽  
Thomas P. Gonnella ◽  
Seth C. Rasmussen
Keyword(s):  
Electronic Properties ◽  
Structural Effects ◽  
Fused Ring

Synthesis of homo- and heterocyclic silanes via intermediates with Si=Si bonds

2010 ◽  
Vol 82 (3) ◽  
pp. 595-602 ◽  
Author(s):  
Kai Abersfelder ◽  
David Scheschkewitz
Keyword(s):  
Electronic Properties ◽  
Epitaxial Growth ◽  
Functional Group ◽  
Structural Effects ◽  
Elemental Silicon ◽  
Silicon Clusters ◽  
Residual Functional

An account is given of our efforts in the synthesis of homo- and heterocyclic silanes via occasionally stable unsymmetrically substituted disilene intermediates of the A2Si=Si(A)B type that are accessible from a disila analog of a vinyl lithium. This approach is particularly powerful in the preparation of three-membered rings such as cyclotrisilanes with a residual functionality that can be either electro- or nucleophilic in nature and can even give rise to ring-expanded products with preserved Si=Si moiety. The intermediacy of transient silylenes in some of these transformations is discussed as well as the structural effects of the electronic properties of the residual functional group. The relevance of these studies for the understanding of Si(100) surface annealed species during the epitaxial growth of elemental silicon is pointed out, and the potential of the methodology for the synthesis of unusual polycyclic silicon clusters is noted.

Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons

2015 ◽  
Vol 17 (26) ◽  
pp. 17079-17089 ◽  
Author(s):  
Luiz Fernando L. Oliveira ◽  
Jérôme Cuny ◽  
Maxime Morinière ◽  
Léo Dontot ◽  
Aude Simon ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Thermodynamic Properties ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Atmospheric Chemistry ◽  
Water Clusters ◽  
Phase Changes ◽  
Small Water ◽  
Polycyclic Aromatic

We investigate thermodynamic properties of small water clusters adsorbed on polycyclic aromatic hydrocarbons, which are relevant systems in the context of astrophysical and atmospheric chemistry.

scholarly journals A first-principles calculation of structural, mechanical, thermodynamic and electronic properties of binary Ni–Y compounds

RSC Advances ◽  
2018 ◽  
Vol 8 (72) ◽  
pp. 41575-41586 ◽  
Author(s):  
YunXuan Zhou ◽  
MingYu Hu ◽  
Pei Yan ◽  
Xiaoli Shi ◽  
XiaoYu Chong ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Systematic Investigation ◽  
First Principles Calculation ◽  
System P

A systematic investigation concerned with structures, elastic, and thermodynamic properties of Ni17Y2, Ni5Y, Ni7Y2, Ni3Y, Ni2Y, NiY, Ni2Y3 and NiY3 in Ni–Y system.

First-Principles Investigations on Structural, Elastic, and Thermodynamic Properties of Ce-La Alloys Under High Pressure

2014 ◽  
Vol 69 (1-2) ◽  
pp. 52-60
Author(s):  
Li-Qin Zhang ◽  
Yan Cheng ◽  
Zhen-Wei Niu ◽  
Guang-Fu Ji
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Debye Model ◽  
First Principles Calculations ◽  
Charge Densities

The structural stability, thermodynamic, elastic, and electronic properties of cerium (Ce)- lanthanum (La) alloys were investigated for different Ce/La ratios under pressure by first-principles calculations using on-the-fly (OTF) pseudopotential and general gradient approximation (GGA). The ground-state properties of lanthanum and cerium obtained by minimizing the total energy agree favourably with other work.We derived the elastic constants, bulk modulus, and shear modulus of the La-Ce alloys for different Ce/La ratios. Using the quasi-harmonic Debye model, the thermodynamic properties of the La-Ce alloys including the thermal expansion coefficient α and heat capacity Cv are successfully obtained in the temperature range from 0 K to 1000 K. Furthermore, the electronic properties such as density of states and charge densities were also studied.

Phase changes and thermodynamic properties of CaTiO3. Spectroscopic data, vibrational modelling and some insights on the properties of MgSiO3 perovskite

1993 ◽  
Vol 20 (3) ◽  
pp. 159-170 ◽  
Author(s):  
Philippe Gillet ◽  
François Guyot ◽  
Geoffrey D. Price ◽  
Benoit Tournerie ◽  
Andrée Le Cleach
Keyword(s):  
Thermodynamic Properties ◽  
Spectroscopic Data ◽  
Phase Changes ◽  
Mgsio3 Perovskite

Liquid metals and semiconductors under pressure

1987 ◽  
Vol 65 (3) ◽  
pp. 266-285 ◽  
Author(s):  
Hirohisa Endo ◽  
Kozaburo Tamura ◽  
Makoto Yao
Keyword(s):  
Thermodynamic Properties ◽  
Electronic Properties ◽  
High Temperatures ◽  
Alkali Metals ◽  
High Pressures ◽  
Liquid Metals ◽  
Chain Structure ◽  
Metal Metal ◽  
Impurity Elements ◽  
Liquid Alkali Metals

Studies on the electronic and thermodynamic properties of liquid metals and semiconductors at high temperatures and high pressures are reviewed. A substantial decrease of volume for liquid alkali metals is brought about by the application of pressure. The interference function of liquid alkali metals with high pressure can be described by the hard-sphere model with a fixed packing fraction when one proceeds along the melting curve. For liquid Cs, the s–d resonance scattering plays an important role in the electron-transport properties at high pressures. In expanded liquid Hg, a metal–nonmetal transition occurs at a density near 9 g∙cm−3, and anomalous behaviour is found in the thermodynamic properties such as equation-of-state and density fluctuations. At low densities, substantial volume contraction and a large increase in conductivity are brought about by the addition of a small amount of Bi. At high temperatures and high pressures, liquid Se is transformed from a semiconducting state to a metallic state, accompanied by modification of chain structure. The measurements of sound velocity and optical properties reveal that the temperature and pressure at which the semiconductor–metal transition occurs are lowered by the addition of Te. It is suggested that the semiconductor–metal transition observed in liquid Se is induced by increasing fluctuations in the interchain distance and increasing interchain coupling. The electronic properties of liquid Se are substantially changed by the addition of impurity elements such as alkalis and halogens. Modification of chain structure is associated with the charge transfer between Se chains and impurity elements. To understand how the interchain coupling affects the electronic properties of liquid Se, the properties of the isolated Se chains confined in the pores of mordenite are studied. The pressure effects on the two-phase separation of liquid binary mixtures, such as metal–metal, metal–semiconductor, and metal – ionic salt mixtures, are also discussed.

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