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Structural development and energy dissipation in simulated silicon apices

In this paper we examine the stability of silicon tip apices by using density functional theory (DFT) calculations. We find that some tip structures - modelled as small, simple clusters - show variations in stability during manipulation dependent on their orientation with respect to the sample surfa...

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Autores principales: Jarvis, Samuel Paul, Kantorovich, Lev, Moriarty, Philip
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Beilstein-Institut 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3896295/
https://www.ncbi.nlm.nih.gov/pubmed/24455452
http://dx.doi.org/10.3762/bjnano.4.106
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author Jarvis, Samuel Paul
Kantorovich, Lev
Moriarty, Philip
author_facet Jarvis, Samuel Paul
Kantorovich, Lev
Moriarty, Philip
author_sort Jarvis, Samuel Paul
collection PubMed
description In this paper we examine the stability of silicon tip apices by using density functional theory (DFT) calculations. We find that some tip structures - modelled as small, simple clusters - show variations in stability during manipulation dependent on their orientation with respect to the sample surface. Moreover, we observe that unstable structures can be revealed by a characteristic hysteretic behaviour present in the F(z) curves that were calculated with DFT, which corresponds to a tip-induced dissipation of hundreds of millielectronvolts resulting from reversible structural deformations. Additionally, in order to model the structural evolution of the tip apex within a low temperature NC-AFM experiment, we simulated a repeated tip–surface indentation until the tip structure converged to a stable termination and the characteristic hysteretic behaviour was no longer observed. Our calculations suggest that varying just a single rotational degree of freedom can have as measurable an impact on the tip–surface interaction as a completely different tip structure.
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spelling pubmed-38962952014-01-21 Structural development and energy dissipation in simulated silicon apices Jarvis, Samuel Paul Kantorovich, Lev Moriarty, Philip Beilstein J Nanotechnol Full Research Paper In this paper we examine the stability of silicon tip apices by using density functional theory (DFT) calculations. We find that some tip structures - modelled as small, simple clusters - show variations in stability during manipulation dependent on their orientation with respect to the sample surface. Moreover, we observe that unstable structures can be revealed by a characteristic hysteretic behaviour present in the F(z) curves that were calculated with DFT, which corresponds to a tip-induced dissipation of hundreds of millielectronvolts resulting from reversible structural deformations. Additionally, in order to model the structural evolution of the tip apex within a low temperature NC-AFM experiment, we simulated a repeated tip–surface indentation until the tip structure converged to a stable termination and the characteristic hysteretic behaviour was no longer observed. Our calculations suggest that varying just a single rotational degree of freedom can have as measurable an impact on the tip–surface interaction as a completely different tip structure. Beilstein-Institut 2013-12-20 /pmc/articles/PMC3896295/ /pubmed/24455452 http://dx.doi.org/10.3762/bjnano.4.106 Text en Copyright © 2013, Jarvis et al. https://creativecommons.org/licenses/by/2.0https://www.beilstein-journals.org/bjnano/termsThis is an Open Access article under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The license is subject to the Beilstein Journal of Nanotechnology terms and conditions: (https://www.beilstein-journals.org/bjnano/terms)
spellingShingle Full Research Paper
Jarvis, Samuel Paul
Kantorovich, Lev
Moriarty, Philip
Structural development and energy dissipation in simulated silicon apices
title Structural development and energy dissipation in simulated silicon apices
title_full Structural development and energy dissipation in simulated silicon apices
title_fullStr Structural development and energy dissipation in simulated silicon apices
title_full_unstemmed Structural development and energy dissipation in simulated silicon apices
title_short Structural development and energy dissipation in simulated silicon apices
title_sort structural development and energy dissipation in simulated silicon apices
topic Full Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3896295/
https://www.ncbi.nlm.nih.gov/pubmed/24455452
http://dx.doi.org/10.3762/bjnano.4.106
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