相关论文: On the formation and the stability of suspended tr…

A simple model for evaluating the thermal atomic transfer rates in nanosystems [EPL 94, 40002 (2011)] was developed to predict the chemical reaction rates of nanosystems with small gas molecules. The accuracy of the model was verified by MD…

For the metals Au, Pt and Ir it is possible to form freely suspended monatomic chains between bulk electrodes. The atomic chains sustain very large current densities, but finally fail at high bias. We investigate the breaking mechanism,…

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…

For the first time, we report the formation of pentagonal atomic chains during tensile deformation of ultra thin BCC Fe nanowires. Extensive molecular dynamics simulations have been performed on $<$100$>$/{110} BCC Fe nanowires with…

Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…

The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…

The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation.…

Using first principles density functional calculations, gold monatomic wires are found to exhibit a zigzag shape which remains under tension, becoming linear just before breaking. At room temperature they are found to spin, what explains…

Finite-temperature structures of Cu, Ag, and Au metal nanoclusters are calculated in the entire temperature range from 0 K to melting using a computational methodology that we proposed recently [Settem \emph{et al.}, Nanoscale, 2022, 14,…

Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…

Based on its simple valence electron configuration, we may expect lithium to have straightforward physical properties that are easily explained. However, solid lithium, when cooled below 77 K, develops a complex structure that has been…

The temperature dependence of structural properties for infinitely long gold nanowires is studied. The molecular dynamics simulation method and the embedded-atom potential are used. The wires constructed at T=0 K with a face-centered cubic…

We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recently observed by Transmission Electron Microscopy (TEM). The…

Structural transformations, electronic spectra and ballistic transport in pulled gold nanowires are investigated with ab initio simulations, and correlated with recent measurements. Strain-induced yield of an initial double-strand wire…

When gold is deposited on Si(553), the surface self-assembles to form a periodic array of steps with nearly perfect structural order. In scanning tunneling microscopy these steps resemble quasi-one-dimensional atomic chains. At temperatures…

We analyze the stability and magnetic properties of infinite zigzag atomic chains of a large number of late third, fourth and fifth-row transition metal atoms, as well as of the Group IV elements Si, Ge, Sn and Pb. We find that zigzag…

Many experiments have shown that the conductance histograms of metallic atomic-sized contacts exhibit a peak structure, which is characteristic of the corresponding material. The origin of these peaks still remains as an open problem. In…

Electronic instabilities in transition metal compounds often spontaneously form orbital molecules, which consist of orbital-coupled metal ions at low temperature. Recent local structural studies utilizing the pair distribution function…

The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…

The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…