Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions

Myasnikova, L.; Istlyaup, A.S.; Sergeyev, D.; Zhanturina, N.; Shunkeyev, K.; Попов, А. И.

doi:10.2478/lpts-2019-0024

Cited by 4 publications

(1 citation statement)

References 37 publications

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“…The choice of the charge values from −2e to 2e was due to the fact that the state of small molecules with more than two additional electrons becomes unstable. Geometry optimization was implemented in the Atomistix ToolKit Virtual NanoLab 15.1 (Denmark, Syn-opsis) (ATK VNL) [29,31], which has already been successfully tested in a series of computational works [32][33][34][35][36][37][38][39][40][41]. ATK VNL is the leading, industry-proven platform for modeling materials, nanostructures, and nanoelectronic devices at the atomic scale.…”

Section: Geometrymentioning

confidence: 99%

Simulation of a Single-Electron Device Based on Endohedral Fullerene (KI)@C180

et al. 2023

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The progress of modern electronics largely depends on the possible emergence of previously unknown materials in electronic technology. The search for and combination of new materials with extraordinary properties used for the production of new small-sized electronic devices and the improvement of the properties of existing materials due to improved technology for their manufacture and processing, in general, will determine the progress of highly promising electronics. In order to solve the problematic tasks of the miniaturization of electronic components with an increase in the level of connection of integrated circuits, new forms of electronic devices are being created using nanomaterials with controlled electrophysical characteristics. One of the unique properties of fullerene structures is that they can enclose one or several atoms inside their carbon framework. Such structures are usually called endohedral fullerenes. The electronic characteristics of endohedral fullerenes significantly depend on the properties of the encapsulated atom, which makes it possible to control them by choosing the encapsulated atom required by the property. Within the framework of the density functional theory in combination with the method of the nonequilibrium Green’s functions, the features of electron transport in fullerene nanojunctions were considered, which demonstrate “core–shell” nanoobjects, the “core” of which is an alkali halide crystal—KI—and the “shell” of which is an endohedral fullerene C180 located between the gold electrodes (in the nanogap). The values of the total energy and the stability diagram of a single-electron transistor based on endohedral fullerene (KI)@C180 were determined. The dependence of the total energy of fullerene molecules on the charge state is presented. The ranges of the Coulomb blockade, as well as their areas associated with the central Coulomb diamond were calculated.

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