Computational simulations of ZnO@GaN and GaN@ZnO core@shell nanotubes
نویسندگان
چکیده
منابع مشابه
investigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولComputational aspects of carbon and boron nanotubes.
Carbon hexagonal nanotubes, boron triangular nanotubes and boron a-nanotubes are a few popular nano structures. Computational researchers look at these structures as graphs where each atom is a node and an atomic bond is an edge. While researchers are discussing the differences among the three nanotubes, we identify the topological and structural similarities among them. We show that the three ...
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In this work, the first in the world of science, the focus was on the best angle of connection between carbon nanotubes and the most widely used group of antibiotics. While having the highest stability, in terms of energy, we have the best angle of to connect to the in vivo delivery of intraoperative antibiotic binding with carbon nanotubes not lost. It will never work in the world of science. ...
متن کاملA computational investigation on NMR Characterization and electronic properties of some zigzag nanotubes
DFT calculations were applied to evaluate the electronic and magnetic properties of zigzag BC2Nnanotubes based on the 13C, 15N, and 11B NMR parameters and natural charge analysis. Weconsidered three types of zigzag nanotubes, ZZ-1, ZZ-2, and ZZ-3 (n, 0) with n = 8, 12, and 14. Theobtained results indicated the divisions of the electrostatic environments around C nuclei into a fewlayers, consist...
متن کاملFinding the best angle, between carbon nanotubes and four groups of antibiotics, using computational methods
In this work, the first in the world of science, the focus was on the best angle of connection between carbon nanotubes and the most widely used group of antibiotics. While having the highest stability, in terms of energy, we have the best angle of to connect to the in vivo delivery of intraoperative antibiotic binding with carbon nanotubes not lost. It will never work in the world of science. ...
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ژورنال
عنوان ژورنال: Journal of Solid State Chemistry
سال: 2018
ISSN: 0022-4596
DOI: 10.1016/j.jssc.2018.07.023