In Silico Assembly of Carbon-Based Nanodevices
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© Springer Science+Business Media New York 2016. All rights are reserved. Carbon nanostructures are 0D, 1D and 2D nanomaterials with potential to enable new markets in the electronic industry due to their novel properties which have been recognized recently with the awarding of Nobel Prizes in Physics and Chemistry. However their very small size constitutes a great challenge in the manufacturing industry, demanding extraordinary and expensive efforts in experimentation. Thus, the best way to avoid unneeded trial-and-error experimentation is by using theoretical-computational tools for the molecular analysis and simulation of prospective devices and systems, allowing us to observe properties at the nanoscale that are practically difficult and sometimes impossible to observe experimentally. We decided to review in this Chapter the use of these tools in order to analyze several scenarios on the assembly and characterization of carbon-based nanodevices. In an in silico experiment, by using molecular dynamics, we analyzed the outcome of bombarding carbon nanotubes with argon ions and we found that for very high energies the type of defects created were almost exclusively single vacancy, which is important in the development of spin-based electronics. On the other hand, combining carbon nanostructures with DNA molecules offers the possibility of exploiting the chemical sensitivity of DNA and the transduction of electrical signals. Therefore, by using molecular dynamics, we predicted a stable structure for a non-covalent DNA junction with a carbon nanotube (CNT) and graphene as interface electrodes. The electronic structure calculations predicted that the DNA electronic structure is coupled to the carbon electron nanodevices, which allow the sensing of a chemical environment. Finally, in the field of drug-delivery, biological barriers and the immune system constitute challenges for the effective delivery of drugs to targeted areas of the human organism. Therefore, by using molecular dynamics, we predicted the structure and stability of maximum PEGylated carbon nanotubes. We found the size of the PEG-CNT complex to be smaller at conditions of maximum PEGylation and in the nanosized regime, which is an important requirement for the effective delivery of drugs.
author list (cited authors)
Bobadilla, A. D., & Seminario, J. M.
Practical Aspects of Computational Chemistry IV