Related papers: Peculiar atomic bond nature in platinum monatomic …
Active polymers possess numerous unique properties that are quite different from those observed in the system of small active molecule due to the intricate interplay between their activity and topological constraints. This study focuses on…
A formula is derived for stiffness of a polymer chain in terms of the distribution function of end-to-end vectors. This relationship is applied to calculate the stiffness of Gaussian chains (neutral and carrying electric charges at the…
NpT ensemble Monte Carlo simulations were performed for fully flexible Lennard-Jones chains in the solid phase. The bond length between monomers within the chains is fixed to $L=\sigma$ and the molecule is free to adopt any configuration.…
The magnetic properties of platinum nano-particles ranging in size from a few to up 300 atoms are investigated through first-principle calculations. It is found that the total magnetization depends strongly on the local atomic…
A combined study of the structural and electronic properties of polycrystalline Pu$_2$C$_3$ is reported based on x-ray diffraction, specific heat, magnetic susceptibility, ${}^{13}$C nuclear magnetic resonance (NMR), and band structure…
Conformation of single polyelectrolytes in tetravalent salt solutions is investigated under the framework of a coarse-grained model, using Langevin dynamics simulations. The chain size, studied by the radius of gyration, shows three…
First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag…
Chain molecules play important roles in industry and in living cells. Our focus here is on distinct ways of modeling the stiffness inherent in a chain molecule. We consider three types of stiffnesses -- one yielding an energy penalty for…
Many charged polymers, including nucleic acids, are locally stiff. Their bending rigidity -- quantified by the persistence length --, depends crucially on Coulombic features, such as the ionic strength of the solution which offers a…
Using a scanning tunnel microscope or mechanically controlled break junctions, atomic contacts of Au, Pt and Ir are pulled to form chains of atoms. We have recorded traces of conductance during the pulling process and averaged these for a…
We report a comprehensive study of Sperrylite (PtAs2), the main platinum source in natural minerals, as a function of applied pressures up to 150 GPa. While no structural phase transition was detected from pressure-dependent X-ray…
The nature of metal silane sigma-bond interaction has been investigated in several key systems by a range of experimental and computational techniques. The structure of [Cp'Mn(CO)2(eta2-HSiHPh2)] 1 has been determined by single crystal…
In biology, there are several processes in which unfolded protein chains are transported along narrow-tube channels. Normally, without such a severe configurational constraint, unfolded polypeptides would not bind to each other. However,…
Electronic transport at finite voltages in free-standing gold atomic chains of up to 7 atoms in length is studied at low temperatures using a scanning tunneling microscope (STM). The conductance vs voltage curves show that transport in…
The effect of elastic strain on catalytic activity of platinum (Pt) towards oxygen reduction reaction (ORR) is investigated through de-alloyed Pt-Cu thin films; stress evolution in the de-alloyed layer and the mass of the Cu removed are…
The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…
The effect of platinum (Pt) bottom electrode texture on the tetragonality, dielectric, ferroelectric, and polarization switching response of pulsed laser deposited Ba0.8Sr0.2TiO3 (BST) thin films has been studied. The x-ray diffraction and…
In this project, we study the properties of a non-trivial topological system which exhibits localized edge states. In our study, we adress the Kitaev chain, a one-dimensional chain of atoms deposited on top of a p-wave superconductor that…
The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms,…
The continuing miniaturization of microelectronics raises the prospect of nanometre-scale devices with mechanical and electrical properties that are qualitatively different from those at larger dimensions. The investigation of these…