The geometrical structures and field emission properties of pristine and N-doped capped (5,5) single-walled carbon nanotubes have been investigated using first-principles density-functional theory. The structures of N-doped carbon nanotubes are stable under field emission conditions. The calculated work function of N-doped carbon nanotube decreases drastically when compared with pristine carbon...

In-situ Raman spectroelectrochemistry is a well established method to study the electronic structure of carbon nanostructures such as SWCNTs, DWCNTs and peapods. In contrast to chemical doping, electrochemistry allows a precise and well controlled doping of carbon nanostructures. The Raman spectra of SWCNTs are resonantly enhanced and thus by selection of the appropriate laser excitation energy...

Sulfurized polyacrylonitrile (SPAN) is one of the most important sulfurized carbon materials that can potentially be coupled with the carbonaceous anode to fabricate a safe and low cost “all carbon” lithium-ion battery. However, its chemical structure and electrochemical properties have been poorly understood. In this discussion, we analyze the previously published data in combination with our ...

Heavy heteroatom substitution of the backbone is an effective strategy to improve molecular packing and charge delocalization in polymer semiconductors. Such a modification also facilitates oxidative doping as result reduced ionization potential (IP). Here, effect single-atom selenium on transport properties class polythiophene copolymers explored. The room temperature (RT) conductivities doped...

The nature of the electrochemical responses from carbon nanotubes (CNTs), capacitive (physical), or Faradaic (chemical, also named p-doping or n-doping) remain controversial. In this chapter, the literature is reviewed and discussed trying to elucidate if some of the two processes prevails, how the presence of chemical reactions can be elucidated and which properties, specific from the chemical...

We studied the Klein paradox in zigzag (ZNR) and anti-zigzag (AZNR) graphene nanoribbons. Due to the fact that ZNR (the number of lattice sites across the nanoribbon = N is even) and AZNR (N is odd) configurations are indistinguishable when treated by the Dirac equation, we supplemented the model with a pseudo-parity operator whose eigenvalues correctly depend on the sublattice wavefunctions fo...

The configuration of graphene nano-ribbon (GNR) assembly on carbon nanotube (CNT) and sphere is studied through theoretical modeling and molecular simulation. The GNR can spontaneously wind onto the CNT due to van der Waals (vdW) interaction and form two basic configurations: helix and scroll. The final configuration arises from the competition among three energy terms: the bending energy of th...