Theoretical Study of Functionalized Boron Nitride Nanotubes and Their Application as Gas Sensor (2009)
Abstract
This project aims to investigate the properties of the functionalized boron nitride nanotubes (F-BNNTs) and their gas sensitive mechanisms using molecular dynamics simulations combined with first-principle calculations, the corresponding issues such as the electronic structures of F-BNNTs and the interaction between various gas molecules and F-BNNTs walls will be comprehensively studied. Such mechanism understanding will be very useful for exploring the applications of BNNTs not only as gas sensor but also in nano-optical-magnetic devices, energy storage and biomaterials.
