We present results of application of the kinetic Monte Carlo technique to simulate argon adsorption on a graphite surface at temperatures below and above the triple point. We show that below the triple point the densification of the adsorbed layer with loading results in the rearrangement of molecules to form a hexagonal structure, which is accompanied by the release of an additional heat, associated with this disorder-order transition. This appears as a spike in the plot of the heat of adsorption versus loading at the completion of a monolayer on the surface. To describe the details of the adsorbed phase, we analyzed thermodynamic properties and the effects of temperature on the order-disorder transition of the first layer.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.3698194 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Liquid Structure of Magnesium Aluminates.
Materials (Basel)
December 2024
Interfaces, Confinement, Matériaux et Nanostructures, 45071 Orléans Cedex 2, France.
Magnesium aluminates (MgO)(AlO) belong to a class of refractory materials with important applications in glass and glass-ceramic technologies. Typically, these materials are fabricated from high-temperature molten phases. However, due to the difficulties in making measurements at very high temperatures, information on liquid-state structure and properties is limited.
View Article and Find Full Text PDFOrientational Disorder and Molecular Correlations in Hybrid Organic-Inorganic Perovskites: From Fundamental Insights to Technological Applications.
ACS Appl Mater Interfaces
January 2025
Group of Characterization of Materials, Departament de Física, Universitat Politècnica de Catalunya, Campus Diagonal-Besòs, Av. Eduard Maristany 10-14, Barcelona 08019, Spain.
Hybrid organic-inorganic perovskites (HOIP) have emerged in recent years as highly promising semiconducting materials for a wide range of optoelectronic and energy applications. Nevertheless, the rotational dynamics of the organic components and many-molecule interdependencies, which may strongly impact the functional properties of HOIP, are not yet fully understood. In this study, we quantitatively analyze the orientational disorder and molecular correlations in archetypal perovskite CHNHPbI (MAPI) by performing comprehensive molecular dynamics simulations and entropy calculations.
View Article and Find Full Text PDFCrown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate.
Acta Crystallogr C Struct Chem
January 2025
Ordered Matter Science Research Center, Nanchang University, Nanchang 330031, People's Republic of China.
In recent years, molecular-based ferroelectric materials have attracted widespread research interest due to their excellent performance. Among them, host-guest-type crown ether inclusion compounds composed of organic ammonium cations, crown ether molecules and corresponding anions have become a star component in the design of molecular-based ferroelectric materials because they are prone to order-disorder phase transitions. Many anions have been studied extensively as counter-ions, such as bis(trifluoromethanesulfonyl)amidate (TFSA), PF and [FeCl].
View Article and Find Full Text PDFNature of Disordering in γ-Ga_{2}O_{3}.
Phys Rev Lett
November 2024
Eastern Institute of Technology, Ningbo 315200, China.
Polymorphs commonly exist for various materials, enabling phase engineering for diverse material properties. While the crystal structures of different polymorphs can, in principle, be experimentally characterized, interpreting and understanding complex crystal structures can be very challenging. Using Ga_{2}O_{3} as a prototype, here we show that the crystal structure of γ-Ga_{2}O_{3} has long been misinterpreted from either theory or experiment.
View Article and Find Full Text PDFA Ferroelastic Salt Cocrystal with Ultraviolet Emission.
Inorg Chem
December 2024
Ordered Matter Science Research Center, Nanchang University, Nanchang 330031, People's Republic of China.
The coexistence and coupling of photoluminescence and ferroelasticity in a single matter are vitally important for developing multifunctional materials and devices. However, the effective construction of ferroelastics with efficient photoluminescence, especially in the ultraviolet range, is a great challenge. In this work, a salt cocrystal, (DPA)(DPAH)PF (DPA = diphenylamine, DPAH = diphenylamine cation), with ultraviolet emission and ferroelasticity was reported by introducing the anion group PF in the parent DPA crystal.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!