Regular Atomic Narrowing of Ni, Fe, and V Nanowires Resolved by Two-Dimensional Correlation Analysis

Abstract

We present a novel statistical method for the study of stable atomic configurations in breaking nanowires based on the 2D cross-correlation analysis of conductance versus electrode separation traces. Applying this method, we can clearly resolve the typical evolutions of the conductance staircase in some transition metal nanojunctions (Ni, Fe, V) up to high conductance values. In these metals our analysis demonstrates a very well ordered atomic narrowing of the nanowire, indicating a very regular, stepwise decrease of the number of atoms in the minimal cross section of the junction, in contrast to the majority of the metals. All these features are hidden in traditional conductance histograms.

DFT and two-dimensional correlation analysis methods for evaluating the Pu3+–Pu4+ electronic transition of plutonium-doped zircon

“…Consequently, the localized Pu-5f 6 -shell electrons clearly damage the delocalized Si-O p-p orbital to form a V n defect; meanwhile, this orbital decomposition enhances the Zr-O d-p orbital hybridization. The system forms ZrO 8 -rich and SiO 4 -rich configurations, consistent with experimental observations [39,[51][52].…”

“…1, the PDOS is formally defined as the dynamic spectrumỹ (e,c) of a system associated with the application of an external perturbation, as described by Eq. (2) [39]. The intensity of the 2D correlation spectrum X (e1,e2) represents a quantitative measure of the relative similarity of PDOS intensity variations y measured for two different PDOS variables, e1 and e2, within a fixed concentration interval.…”

First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO

“…The real part ε 1(ω) is calculated via the Kramers-Kroning transform and the value of ε 2(ω) is obtained, where the angular frequency abbreviated as ω. For investigating the electron transfer mechanisms in the FM and AFM phases, we calculated the statistic temperaturedependent orbital fluctuations via two-dimensional correlation analysis (2D-CA) technique [25], as shown in Fig. 1.…”

Designing perovskite BFO (111) membrane as an electrochemical sensor for detection of amino acids: A simulation study

“…When the surface charge and potential of the system reach equilibrium, the total molecular energy, P(E), is the sum of the molecular energy of all adsorbents of all components. It mainly depends on the short-range van der Waals energy and electrostatic energy, between the O (BFO) and active groups eCOO À or eNH 2 þ (AAs) [44,45]. To determine the structural change in the AA-BFO membrane, we calculated the corresponding atomic diffusion coefficients (D 0 ) [46,47].…”