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[34212] Artykuł: Some Aspects of Using the Hyperchem Software in Study of Ni-C and Pd-C NanostructuresCzasopismo: Conference on Photonics Applications in Astronomy, Communications, Industry, and High-Energy Physics Experiments 2010, Wilga, Poland, 24-29.05.2010. Proceedings of SPIE, Tom: 7745ISSN: 0277-786X ISBN: 978-0-8194-8235-8 Wydawca: SPIE-INT SOC OPTICAL ENGINEERING, 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA Opublikowano: 2010 Seria wydawnicza: Proceedings of SPIE Autorzy / Redaktorzy / Twórcy
Grupa MNiSW: Materiały z konferencji międzynarodowej (zarejestrowane w Web of Science) Punkty MNiSW: 13 Klasyfikacja Web of Science: Proceedings Paper DOI Web of Science Keywords: Ni-C nanostructures  FTIR spectra  quantum chemistry  semi-empirical method  vibrational spectra  |
Ni-C nanostructures are the interesting object of study due to their potential use in field-effect electron emitters. Investigations of the structures are typically carried out using experimental methods as molecular spectroscopy (FTIR and Raman). The aim of these investigations is study the influence of metal atoms on formation of carbon structure. These studies may be expanded through the using of quantum mechanics calculation software.
Some aspects of using a Hyperchem software in study of Ni-C structures will be presented. The simulations were made for typical structures of carbon (C(60) fulleren and graphene) surrounded by metal atoms. The usefulness of the software in the quantum-mechanics calculations is analysed.