Study of the transport properties of cobalt atomic contact under mechanical strain in a nitrogen atmosphere

Tuning the polarity of charge carriers in N-heterocyclic carbene-based single-molecule junctions via atomic manipulation

“…The optimized atomic and electronic structures of molecules and molecular junctions were implemented using Atomistix ToolKit (ATK). [47][48][49][50] ATK is an efficient computing platform implementing density functional theory and the non-equilibrium Green's function method. Troullier-Martins pseudopotentials were used to describe the atomic cores, and the finite-range numerical orbital basis set was used to expand the orbitals of valence electrons.…”

Silver electrodes provide higher conductance than gold for thiol-terminated oligosilane molecular junctions: the interfacial effect

“…The geometric and electronic structures of the molecular junctions were evaluated using the Atomistix ToolKit (ATK) computing codes, which is an efficient integration of the density functional theory and non-equilibrium Green's function. [30][31][32][33] For simulating large systems efficiently, the finite-range numerical orbitals basis set and norm-conserving Troullier-Martins pseudopotentials were used to describe the valence and core electrons, respectively. [34][35][36][37][38] In particular, for the numerical orbitals of the C, H, S, Si, Au, and Ag atoms in the molecular junctions, a double-zeta plus polarization (DZP) basis set was adopted.…”

Interfacial electronic properties between PtSe2and 2D metal electrodes: a first-principles simulation

“…74 The exchange-correlation energy was described based on the generalized gradient approximation (GGA) formulated by Perdew-Burke-Ernzerhof (PBE). [75][76][77][78] The k-point sampling was performed with a 1 Â 15 Â 15 grid, and the cut-off energy was 100 Hartree. In the optimization process, to avoid interactions between periodic images, a vacuum space of 415 Å was set perpendicular to the interfacial direction.…”