Related papers: The Role of Oxygen at the Interface between Titani…
Oxygen greatly affects the mechanical properties of titanium. In addition, dislocations and twin boundaries influence the plastics deformation of hcp metals. As part of a systematic study of defects interactions in Ti, we investigate the…
The interface chemistry of silicon nanocrystals (NCs) embedded in amorphous oxide matrix is studied through molecular dynamics simulations with the chemical environment described by the reactive force field model. Our results indicate that…
The knowledge of how oxygen atoms are distributed at a magnetic-metal / oxide, or magnetic-metal / non-magnetic-metal interface, can be an useful tool to optimize device production. Multilayered Ni81Fe19 / Ta samples consisting of 15…
Strontium titanate, SrTiO3, a widely used substrate material for electronic oxide thin film devices, has provided many interesting features. In a combination with a similar oxide material, LaAlO3, it has recently received great interest. It…
Recent nuclear magnetic resonance measurements on isotope engineered double walled carbon nanotubes (DWCNTs) surprisingly suggest a uniformly metallic character of all nanotubes, which can only be explained by the interaction between the…
We combine ab initio density functional theory with transport calculations to provide a microscopic basis for distinguishing between good and poor metal contacts to nanotubes. Comparing Ti and Pd as examples of different contact metals, we…
The extensive use of glyphosate in agriculture has raised environmental concerns due to its adverse effects on plants, animals, microorganisms, and humans. This study investigates the interactions between ionized glyphosate and…
The interaction between screw dislocations and oxygen interstitial atoms is studied with ab initio calculations in hexagonal close-packed titanium. Our calculations evidence a strong repulsion when the solute atoms are located in the…
Poor screening of the long-range Coulomb interaction in one-dimensional carbon nanotubes results in a peculiar picture of contact phenomena. Being brought to a contact with a metal, conducting nanotube accumulates electric charge whose…
We show that oxygen vacancies at titanate interfaces induce a complex multiorbital reconstruction which involves a lowering of the local symmetry and an inversion of t2g and eg orbitals resulting in the occupation of the eg orbitals of Ti…
The interactions between carbon nanotubes (CNTs) and metal adatoms as well as metal contacts are studied by means of ab initio electronic structure calculations. We show that the electronic properties of a semiconducting (8,4) CNT can be…
Heat transfer at the liquid/solid interface, especially at the nanoscale, has enormous importance in nanofluids. This study investigates liquid/solid interfacial thermal resistance and structure of the formed molecular nanolayer around a…
Interface widely exists in carbon nanotube (CNT) assembly materials, taking place at different length scales. It determines severely the mechanical properties of these assembly materials. Here I assess the mechanical properties of…
We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(10$\bar{1}$0)/TiO$_{2}$(100) interface has been chosen. We use the density functional…
We present a mechanism to improve the conductivity of carbon nanotube (CNT) networks by improving the conductance between CNTs of different chirality. We argue generally that a weak perturbation can greatly improve the inter-tube…
An investigation concerning the tautness of suspended carbon nanotubes (CNTs), grown using the chemical vapor deposition (CVD) method is presented. The suspended nanotubes were analyzed with both a transmission electron microscope (TEM),…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
The structure property of non-ideal Si/GaAs heterostructures that were integrated with the ultra-thin oxide (UO) tunneling interfacial layer has been systematically investigated. Si nanomembranes (NMs) were oxidized in different time…
The deposition of a thin oxide layer at metal/semiconductor interfaces has been previously reported as a means of reducing contact resistance in 2D electronics. Using X-ray photoelectron spectroscopy with in-situ Ti deposition, we fabricate…