Advances and applications in the FIREBALL ab initio tight‐binding molecular‐dynamics formalism

JP Lewis, P Jelínek, J Ortega, AA Demkov… - … status solidi (b), 2011 - Wiley Online Library
One of the outstanding advancements in electronic‐structure density‐functional methods is
the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; …

STM-theory: Image potential, chemistry and surface relaxation

JM Blanco, F Flores, R Pérez - Progress in surface science, 2006 - Elsevier
A critical review of the different methods used nowadays for calculating tunneling currents
and STM-images is presented with a special emphasis on the role played by the interface …

Wavelet packet‐autocorrelation function method for traffic flow pattern analysis

X Jiang, H Adeli - Computer‐Aided Civil and Infrastructure …, 2004 - Wiley Online Library
Accurate and timely forecasting of traffic flow is of paramount importance for effective
management of traffic congestion in intelligent transportation systems. A detailed …

Molecular dynamics study of the mechanical behavior of nickel nanowire: Strain rate effects

YH Wen, ZZ Zhu, RZ Zhu - Computational Materials Science, 2008 - Elsevier
We present the analysis of uniaxial deformation of nickel nanowires using molecular
dynamics simulations, and address the strain rate effects on mechanical responses and …

Structure and conductance histogram of atomic-sized Au contacts

M Dreher, F Pauly, J Heurich, JC Cuevas, E Scheer… - Physical Review B …, 2005 - APS
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 …

A study of the mechanical properties of nanowires using nanoindentation

G Feng, WD Nix, Y Yoon, CJ Lee - Journal of Applied Physics, 2006 - pubs.aip.org
A nanoindenter XP with scanning capabilities was used to perform nanoindentations on
GaN and ZnO nanowires with radii in the range of 20–50 nm⁠, positioned on a silicon …

Electrically Controlled Bimetallic Junctions for Atomic-Scale Electronics

AK Singh, S Chakrabarti, A Vilan, A Smogunov… - Nano Letters, 2023 - ACS Publications
Forming atomic-scale contacts with attractive geometries and material compositions is a
long-term goal of nanotechnology. Here, we show that a rich family of bimetallic atomic …

Correlation analysis of atomic and single-molecule junction conductance

P Makk, D Tomaszewski, J Martinek, Z Balogh… - ACS …, 2012 - ACS Publications
The break-junction technique is widely used to measure electronic properties of nanoscale
junctions including metal point-contacts and single-molecule junctions. In these …

Cluster-based density-functional approach to quantum transport through molecular and atomic contacts

F Pauly, JK Viljas, U Huniar, M Häfner… - New Journal of …, 2008 - iopscience.iop.org
We present a cluster-based approach to model charge transport through molecular and
atomic contacts. The electronic structure of the contacts is determined in the framework of …

Theoretical analysis of the conductance histograms and structural properties of Ag, Pt, and Ni nanocontacts

F Pauly, M Dreher, JK Viljas, M Häfner, JC Cuevas… - Physical Review B …, 2006 - APS
Conductance histograms are a valuable tool to study the intrinsic conduction properties of
metallic atomic-sized contacts. These histograms show a peak structure, which is …