Density-functional approach to phase transitions of submonolayer films. I. The role of the intrinsic and extrinsic ordering forces

1987 ◽  
Vol 35 (7) ◽  
pp. 3376-3383 ◽  
Author(s):  
L. Mederos ◽  
P. Tarazona ◽  
G. Navascués
Keyword(s):  
Phase Transitions ◽  
Density Functional ◽  
Functional Approach

The role of fluid wall association on adsorption of chain molecules at functionalized surfaces: A density functional approach

2006 ◽  
Vol 124 (16) ◽  
pp. 164703 ◽  
Author(s):  
R. Tscheliessnig ◽  
W. Billes ◽  
J. Fischer ◽  
S. Sokołowski ◽  
O. Pizio
Keyword(s):  
Density Functional ◽  
Functional Approach ◽  
Chain Molecules ◽  
Functionalized Surfaces

scholarly journals The critical role of hot carrier cooling in optically excited structural transitions

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Wen-Hao Liu ◽  
Jun-Wei Luo ◽  
Shu-Shen Li ◽  
Lin-Wang Wang
Keyword(s):  
Phase Transitions ◽  
Density Functional ◽  
Driving Forces ◽  
Energy Levels ◽  
Critical Role ◽  
Structural Phase ◽  
Nonradiative Recombination ◽  
Hot Carrier ◽  
Spatially Extended

AbstractThe hot carrier cooling occurs in most photoexcitation-induced phase transitions (PIPTs), but its role has often been neglected in many theoretical simulations as well as in proposed mechanisms. Here, by including the previously ignored hot carrier cooling in real-time time-dependent density functional theory (rt-TDDFT) simulations, we investigated the role of hot carrier cooling in PIPTs. Taking IrTe2 as an example, we reveal that the cooling of hot electrons from the higher energy levels of spatially extended states to the lower energy levels of the localized Ir–Ir dimer antibonding states strengthens remarkably the atomic driving forces and enhances atomic kinetic energy. These two factors combine to dissolute the Ir–Ir dimers on a timescale near the limit of atomic motions, thus initiating a deterministic kinetic phase transition. We further demonstrate that the subsequent cooling induces nonradiative recombination of photoexcited electrons and holes, leading to the ultrafast recovery of the Ir–Ir dimers observed experimentally. These findings provide a complete picture of the atomic dynamics in optically excited structural phase transitions.

THE ROLE OF COMMUNICATIVE AND FUNCTIONAL APPROACH IN THE TRANSLATION OF SCIENTIFIC AND TECHNICAL LITERATURE (Ukrainian — German discourse)

2019 ◽  
Vol 26 (27) ◽  
pp. 68-74
Author(s):  
Svitlana Gruschko
Keyword(s):  
Key Words ◽  
Information Exchange ◽  
Functional Approach ◽  
Communication Structure ◽  
Technical Literature ◽  
Translation Strategy ◽  
Purposeful Activity

The article investigates the role of communicative-functional approach in the translation of scientific and technical literature, when the translation itself is seen as a tool to accomplish purposeful activity of communicators, representatives of different interlingual groups. In practical terms, the difficulties of translating scientific and technical texts are due to the peculiarities of scientific style, insufficient understanding of the terminology of a particular field of knowledge, which complicates the choice of adequate translation solutions. In this context, an important role is played by the translation strategy, where the communicativefunctional approach dominates. The translation is implicitly included in the communication structure between the author and the recipient. The relevance of the article is determined by the necessity of studying the problems of scientific and technical literature translation, taking into account the current realities of interlanguage information exchange. Key words: communicative-functional approach, interlingual communication, translation, structure

The Nature of S-N Bonding in Sulfonamides and Related Compounds: Insights into π-Bonding Contributions from Sulfur K-Edge XAS

2020 ◽  
Author(s):  
Tulin Okbinoglu ◽  
Pierre Kennepohl
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Functional Theory ◽  
Rotational Barriers ◽  
Td Dft ◽  
Nitrogen Bonds ◽  
X Ray Absorption ◽  
Related Compounds ◽  
And Chemical Properties

Molecules containing sulfur-nitrogen bonds, like sulfonamides, have long been of interest due to their many uses and chemical properties. Understanding the factors that cause sulfonamide reactivity is important, yet their continues to be controversy regarding the relevance of S-N π bonding in describing these species. In this paper, we use sulfur K-edge x-ray absorption spectroscopy (XAS) in conjunction with density functional theory (DFT) to explore the role of S<sub>3p</sub> contributions to π-bonding in sulfonamides, sulfinamides and sulfenamides. We explore the nature of electron distribution of the sulfur atom and its nearest neighbors and extend the scope to explore the effects on rotational barriers along the sulfur-nitrogen axis. The experimental XAS data together with TD-DFT calculations confirm that sulfonamides, and the other sulfinated amides in this series, have essentially no S-N π bonding involving S<sub>3p</sub> contributions and that electron repulsion and is the dominant force that affect rotational barriers.

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