Related papers: Structure of aluminum atomic chains
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…
We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular…
Aluminum hydride (alane) AlH_3 is an important material in hydrogen storage applications. It is known that AlH_3 exists in multiply forms of polymorphs, where $\alpha$-AlH_3 is found to be the most stable with a hexagonal structure. Recent…
It is found that all the zigzag chains except the nonmagnetic (NM) Ni and antiferromagnetic (AF) Fe chains which form a twisted two-legger ladder, look like a corner-sharing triangle ribbon, and have a lower total energy than the…
We study the stability and structure of self-assembled atomic chains on Si(111) induced by monovalent, divalent and trivalent adsorbates, using first-principles total-energy calculations and scanning tunneling microscopy. We find that only…
Suspended chains consisting of single noble metal and oxygen atoms have been formed. We provide evidence that oxygen can react with and be incorporated into metallic one-dimensional atomic chains. Oxygen incorporation reinforces the linear…
Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the order of a few atomic spacings. The new structures, whose…
Many nanoelectronic devices rely on thin dielectric barriers through which electrons tunnel. For instance, aluminium oxide barriers are used as Josephson junctions in superconducting electronics. The reproducibility and drift of circuit…
Almost all the polymer crystals have several polymorphic modifications. Their structure and existence conditions, as well as transitions between them are not understood even in the case of the 'model' polymer polyethylene (PE). For analysis…
The formation of a Pd atomic chain in a hydrogen atmosphere was investigated by measurements of conductance and vibrational spectroscopy of a single molecular junction, and the theoretical calculation. While atomic chains were not formed…
Rigid particles pack into structures, such as sand dunes on the beach, whose overall stability is determined by the average number of contacts between particles. However, when packing spatially extended objects with flexible shapes,…
We have studied the binding energies and electronic structures of metal (Ti, Al, Au) chains adsorbed on single-wall carbon nanotubes (SWNT) using first principles methods. Our calculations have shown that titanium is much more favored…
We present a first-principles study of a coherent relationship between the optimized geometry and conductance of a three-aluminum-atom wire during its elongation process. Our simulation employs the most definite model including…
One dimensional systems strongly enhance the quantum character of electron transport. Such systems can be realized in 5d transition metals Au, Pt and Ir, in the form of suspended monatomic chains between bulk leads. Atomic chains between…
A new Sesame-type table for the electrical conductivity of aluminum is described. The table is based on density functional theory calculations and ranges from 0.001 to 1 times solid density (2.7 g/cm^3 ), and from 0.01 to 1000 eV in…
A model is presented to explain the normal mode features of dust particles in a planar zigzag crystal chain for the first and second neighbors. The degrees of freedom of particles are the longitudinal and transverse displacements in plane…
Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…