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Bundlet Model for Single-Wall Carbon Nanotubes, Nanocones and Nanohorns

Bundlet Model for Single-Wall Carbon Nanotubes, Nanocones and Nanohorns

Francisco Torrens, Gloria Castellano
ISBN13: 9781466640108|ISBN10: 1466640103|EISBN13: 9781466640115
DOI: 10.4018/978-1-4666-4010-8.ch017
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MLA

Torrens, Francisco, and Gloria Castellano. "Bundlet Model for Single-Wall Carbon Nanotubes, Nanocones and Nanohorns." Methodologies and Applications for Chemoinformatics and Chemical Engineering, edited by A. K. Haghi, IGI Global, 2013, pp. 228-284. https://doi.org/10.4018/978-1-4666-4010-8.ch017

APA

Torrens, F. & Castellano, G. (2013). Bundlet Model for Single-Wall Carbon Nanotubes, Nanocones and Nanohorns. In A. Haghi (Ed.), Methodologies and Applications for Chemoinformatics and Chemical Engineering (pp. 228-284). IGI Global. https://doi.org/10.4018/978-1-4666-4010-8.ch017

Chicago

Torrens, Francisco, and Gloria Castellano. "Bundlet Model for Single-Wall Carbon Nanotubes, Nanocones and Nanohorns." In Methodologies and Applications for Chemoinformatics and Chemical Engineering, edited by A. K. Haghi, 228-284. Hershey, PA: IGI Global, 2013. https://doi.org/10.4018/978-1-4666-4010-8.ch017

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Abstract

This paper discusses the existence of single-wall carbon nanocones (SWNCs), especially nanohorns (SWNHs), in organic solvents in the form of clusters. A theory is developed based on a bundlet model describing their distribution function by size. Phenomena have a unified explanation in bundlet model in which free energy of an SWNC, involved in a cluster, is combined from two components: a volume one, proportional to number of molecules n in a cluster, and a surface one proportional to n1/2. Bundlet model enables describing distribution function of SWNC clusters by size. From purely geometrical differences, bundlet (SWNCs) and droplet (fullerene) models predict different behaviours. The SWNCs of various disclinations are investigated via energetic–structural analyses. Several SWNC’s terminations are studied, which are different among one another because of type of closing structure and arrangement. The packing efficiencies and interaction-energy parameters of SWNCs/SWNHs are intermediate between fullerene and single-wall carbon nanotube (SWNT) clusters; an in-between behaviour is expected. However, the properties of SWNCs, especially SWNHs, are calculated close to SWNTs. The structural asymmetry in the different SWNCs, entirely characterized by their cone angle, distinguishes the properties of some, such as P2.

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