NanoTube Construct: A web tool for the digital construction of nanotubes of single-layer materials and the calculation of their atomistic descriptors powered by Enalos Cloud Platform

Abstract

NanoTube Construct is a web tool for the digital construction of nanotubes based on real and hypothetical single-layer materials including carbon-based materials such as graphene, graphane, graphyne polymorphs, graphidiyene and non-carbon materials such as silicene, germanene, boron nitride, hexagonal bilayer silica, haeckelite silica, molybdene disulfide and tungsten disulfide. Contrary to other available tools, NanoTube Construct has the following features: a) it is not limited to zero thickness materials with specific symmetry, b) it applies energy minimisation to the geometrically constructed Nanotubes to generate realistic ones, c) it derives atomistic descriptors (e.g., the average potential energy per atom, the average coordination number, etc.), d) it provides the primitive unit cell of the constructed Nanotube which corresponds to the selected rolling vector (i.e., the direction in which the starting nanosheet is rolled to form a tube), e) it calculates whether the Nanotube or its corresponding nanosheet is more energetically stable and f) it allows negative chirality indexes. Application of NanoTube Construct for the construction of energy minimised graphane and molybdenum disulfide nanotubes are presented, showcasing the tool's capability. NanoTube Construct is freely accessible through the Enalos Cloud Platform (https://enaloscloud.novamechanics.com/diagonal/nanotube/).

Keywords

• Nanotube Construction
• Single-layer Materials
• Energy Minimization
• Graphane
• MoS₂
• Graphyne