Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes

Author(s)

Marana, Naiara Leticia ^{[1, 2]} ; Noel, Yves ^[3] ; Sambrano, Julio Ricardo ^[2] ; Ribaldone, Chiara ^[1] ; Casassa, Silvia ^[1]

Affiliation

^[1] Torino Univ, Chem Dept IFM, Theoret Grp Chem, I-10124 Turin - Italy

^[2] Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp CDMF, BR-17033360 Bauru, SP - Brazil

^[3] Sorbonne Univ, Inst Sci Terre Paris iSTeP, F-75006 Paris - France

• Document type: Journal article
• Source: Journal of Physical Chemistry A; v. 125, n. 18, p. 4003-4012, MAY 13 2021.
• Web of Science Citations: 0

Abstract

A general, versatile and automated computational algorithm to design any type of multiwall nanotubes of any chiralities is presented for the first time. It can be applied to rolling up surfaces obtained from cubic, hexagonal, and orthorhombic lattices. Full exploitation of the helical symmetry permits a drastic reduction of the computational cost and therefore opens to the study of realistic systems. As a test case, the structural, electronic, mechanical, and transport properties of multiwall carbon nanotubes (MWCNT) are calculated using a density functional theory approach, and results are compared with those of the corresponding layered (graphene-like) precursors. The interaction between layers has a general minimum for the inter-wall distance of approximate to 3.4 angstrom, in good agreement with experimental and computed optimal distances in graphene sheets. The metallic armchair and semiconductor zigzag MWCNT are almost isoenergetic and their stability increases as the number of walls increases. The vibrational fingerprint provides a reliable tool to identify the chirality and the thickness of the nanostructures. Finally, some promising thermoelectric features of the semiconductor MWCNT are reproduced and discussed. (AU)

• FAPESP's process: 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 19/12430-6 - Computational study of properties of pure and functionalized multiwalled nanotubes
• Grantee: Naiara Letícia Marana
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 16/25500-4 - Functionalization of semiconductor nanotubes via interfaces and gas adsorption: a computational approach
• Grantee: Naiara Letícia Marana
• Support Opportunities: Scholarships in Brazil - Post-Doctoral