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Open AccessArticle

The Effects of Doping on the Electronic Characteristics and Adsorption Behavior of Silicon Polyprismanes

1
Nanoengineering in Electronics, Spintronics and Photonics Institute, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, 115409 Moscow, Russia
2
Laboratory of Computational Design of Nanostructures, Nanodevices, and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov str. 14/55, 119620 Moscow, Russia
*
Author to whom correspondence should be addressed.
Computation 2020, 8(2), 25; https://doi.org/10.3390/computation8020025
Received: 26 February 2020 / Revised: 3 April 2020 / Accepted: 7 April 2020 / Published: 9 April 2020
(This article belongs to the Special Issue Computational Studies of Adsorption on Nanoparticles and 2D-Materials)
Quantum–chemical calculations of the electronic characteristics of carbon and boron-doped silicon polyprismanes were carried out, and the atomic hydrogen adsorption on these structures was analyzed. It was established that silicon polyprismanes doped with boron and carbon retained their metallicity predicted earlier. It was shown that the doping of polyprismanes made them more thermodynamically stable. For the silicon prismanes doped with boron or carbon, hydrogen adsorption was found to be energetically favorable. In the case of boron-doped prismanes, adsorption on the boron impurity was much more advantageous than on the neighboring silicon nodes. For the carbon doping, the adsorption energy of polyprismane with a small diameter weakly depended on the position of the hydrogen atom near the impurity center. However, for the C-doped polyprismanes with a larger diameter, the hydrogen adsorption on the silicon atom belonging to the ring with impurity is more energetically favorable than the adsorption on the silicon atom from the adjacent ring. View Full-Text
Keywords: silicon polyprismanes; metallicity; doping; hydrogen adsorption; density functional theory silicon polyprismanes; metallicity; doping; hydrogen adsorption; density functional theory
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MDPI and ACS Style

Grishakov, K.; Katin, K.; Maslov, M. The Effects of Doping on the Electronic Characteristics and Adsorption Behavior of Silicon Polyprismanes. Computation 2020, 8, 25. https://doi.org/10.3390/computation8020025

AMA Style

Grishakov K, Katin K, Maslov M. The Effects of Doping on the Electronic Characteristics and Adsorption Behavior of Silicon Polyprismanes. Computation. 2020; 8(2):25. https://doi.org/10.3390/computation8020025

Chicago/Turabian Style

Grishakov, Konstantin; Katin, Konstantin; Maslov, Mikhail. 2020. "The Effects of Doping on the Electronic Characteristics and Adsorption Behavior of Silicon Polyprismanes" Computation 8, no. 2: 25. https://doi.org/10.3390/computation8020025

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