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Related papers: DFT study of Rb/Si(100)-2x1 System

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Microwave power absorption by a two-layer system deposited on a metallic surface has been studied in the experimental setup emulating the response to a radar signal. Layers containing hexaferrite and iron powder in a dried paint of…

We propose a theoretical investigation of the physical adsorption of neutral comb-polymers with an adsorbing skeleton and non-adsorbing side-chains on a flat surface. Such polymers are particularly interesting as "dynamic coating" matrices…

Soft Condensed Matter · Physics 2009-11-11 Anna Sartori , Albert Johner , Jean-Louis Viovy , Jean-Francois Joanny

Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…

Soft Condensed Matter · Physics 2011-07-05 Thomas Vogel , Michael Bachmann

Boron and Silicon site occupancies of the T2 phase in the Cr-Si-B system were investigated experimentally and by first-principles electronic-structure calculations within the scope of the Density Functional Theory (DFT). A sample with…

Physically reasonable electronic structures of reconstructed rutile TiO_2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, so called as…

Strongly Correlated Electrons · Physics 2016-08-14 Hatice Ünal , Ersen Mete , Şinasi Ellialtioğlu

Nickel and Rhodium (001) surfaces display a similar - as from STM images - clock reconstruction when half a monolayer of C/Ni, N/Ni or O/Rh is adsorbed; no reconstruction is observed instead for O/Ni. Adsorbate atoms sit at the center of…

Materials Science · Physics 2009-10-31 Dario Alfe` , Stefano de Gironcoli , Stefano Baroni

The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage…

Chemical Physics · Physics 2017-11-29 J. A. Garrido Torres , B. Ramberger , H. Früchtl , R. Schaub , G. Kresse

The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using the Maximally Localized Wannier functions, is applied to the study of the adsorption of rare-gas atoms (Ne, Ar, Kr,…

Strongly Correlated Electrons · Physics 2015-06-03 Pier Luigi Silvestrelli , Alberto Ambrosetti , Sonja Grubisiĉ , Francesco Ancilotto

A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…

Computational Physics · Physics 2015-05-20 Chung-Yuan Ren , Chen-Shiung Hsue , Yia-Chung Chang

We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…

Condensed Matter · Physics 2009-10-28 Kurt Stokbro , Stefano Baroni

Monte Carlo (MC) simulations have been carried out to study the adsorption on square and triangular lattices of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize reversibly into chains with a…

Statistical Mechanics · Physics 2012-11-06 L. G. López , A. J. Ramirez-Pastor

Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…

Materials Science · Physics 2022-03-22 Sheng Gong , Shuo Wang , Taishan Zhu , Xi Chen , Jeffrey C. Grossman

Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…

Materials Science · Physics 2022-02-28 Bishwajit Boruah , Bulumoni Kalita

The adsorption of PBr3 on the Si(100)-2$\times$1 surface was studied by scanning tunneling microscopy (STM) and density functional theory (DFT). The PBr3 molecule completely dissociates on the Si(100) surface at room temperature into P and…

Materials Science · Physics 2025-10-24 Vladimir M. Shevlyuga , Yulia A. Vorontsova , Tatiana V. Pavlova

DNA adsorption on solid or liquid surfaces is a topic of broad fundamental and applied interest. Here we study by x-ray reflectivity the adsorption of monodisperse double-stranded DNA molecules a positively-charged surface, obtained through…

Soft Condensed Matter · Physics 2008-09-29 Carine Douarche , Robert Cortès , Steven J. Roser , Jean-Louis Sikorav , Alan Braslau

We have investigated the electronic structure of Ba4NbIr3O12 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+U) in the framework of the fully…

Strongly Correlated Electrons · Physics 2026-03-03 D. A. Kukusta , L. V. Bekenov , V. N. Antonov

The adsorption kinetics of the cationic surfactant dodecyltrimethylammonium bromide at the air-water interface has been studied by the maximum bubble pressure method at concentrations below the critical micellar concentration. At short…

Soft Condensed Matter · Physics 2011-03-25 Hernan Ritacco , Dominique Langevin , Haim Diamant , David Andelman

An interaction potential energy between and adsorbate (Xe and Ar) and the 10-fold Al-Ni-Co quasicrystal is computed by summing over all adsorbate-substrate interatomic interactions. The quasicrystal atoms' coordinates are obtained from LEED…

Materials Science · Physics 2009-11-10 R. A. Trasca , N. Ferralis , R. D. Diehl , M. W. Cole

Oxygen adsorption on delta-Pu (100) and (111) surfaces have been studied at both non-spin-polarized and spin-polarized levels using the generalized gradient approximation of density functional theory (GGA-DFT)with Perdew and Wang…

Strongly Correlated Electrons · Physics 2009-11-10 M. N. Huda , A. K. Ray

The homoepitaxial growth of Si on Si(100) covered by a resist mask is a necessary technological step for the fabrication of donor-based quantum devices with scanning tunneling microscope lithography. In the present work, the chlorine…

Applied Physics · Physics 2019-08-02 T. V. Pavlova , E. S. Skorokhodov , G. M. Zhidomirov , K. N. Eltsov
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