DFT Studies on the Adsorption Behavior and Electronic Properties of Zr/Ti on Single-walled Carbon Nanotubes

Abstract

Lots of elements or compounds were adsorbed on carbon nanotubes for their protection or special physical and chemical performances. In this paper, the adsorption behavior of carbon nanotubes was simulated with zirconium and titanium based on density functional theory. Besides the preference of the elements locations, strong influences on electrons distribution were observed from the results of densities of state and electron density. That might be one of appropriate and helpful methods to understand the experimental phenomena.

Absorption behavior of small biomolecules on carbon nanotube by density functional theory

“…Small molecules or clusters like H 2 O, CO, NO, SO and PO were packed into CNTs respectively. DFT methods [21] were used to carry out geometry optimization and properties calculations, which have been used to study in many system successfully [4,[22][23][24][25][26], including biomedical system [27,28]. The exchange-correlational energy was considered by generalized gradient approximation (GGA-PBE).…”

“…Generally, CNTs are conducting with different chirality [2], which are also considered as composing of rolling grephene. With one-dimensional and hollow structure, CNTs had already showed significant applications in many areas [3][4][5][6][7][8]. CNTs do not dissolve in water, however, it can adsorb some atoms or small molecules especially after processing of surface modification [7,9,10].…”