Karolina Z. Milowska, Jacek A. Majewski
In the present paper, we study the effects of functionalization of single carbon nanotubes (CNT) with simple organic molecules -NH, -NH2, -CH2, -CH3, -OH, -COOH and both -COOH, -OH, analyzing elastic properties of the structures. We have performed DFT calculations for CNT with various densities of the attached molecules. We have determined the changes in the geometry, the Young's modulus, Shear modulus and Bulk modulus and Poisson's ratio as a function of the density of the adsorbed molecules. For better comparing with few experimental works we have calculated percentage change of those quantities due to pristine CNT. Increasing number of covalently bound groups to the lateral surface of CNT decrease Young's modulus, Shear modulus and Bulk modulus. The biggest relative diffrences for each of those quantities, for 12,5% concentration, are around 30% for structures functionalized with -CH2. For -NH it is similar, apart for Shear modulus where reduction is smaller and around 15%. For remaining structures, we have denoted 20% reduction in Young's and Bulk modulus, and 10% in Shear modulus. Whereas Poisson's ratio is little changed in order to pristine CNTs.
View original:
http://arxiv.org/abs/1210.6710
No comments:
Post a Comment