Ab initiocalculations of electron affinity and ionization potential of carbon nanotubes

Ab initio calculations of electron affinity and ionization potential of carbon nanotubes.

By combining ab initio all-electron localized orbital and pseudopotential plane-wave approaches we report on calculations of the electron affinity (EA) and the ionization potential (IP) of (5, 5) and (7, 0) single-wall carbon nanotubes. The role played by finite-size effects and nanotube termination has been analysed by comparing several hydrogen-passivated and not passivated nanotube segments....

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Ab initio calculation of ionization potential and electron affinity in solid-state organic semiconductors

Youngho Kang,1 Sang Ho Jeon,2 Youngmi Cho,2 and Seungwu Han1,* 1Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul 151-755, Korea 2CAE Team, Samsung Display Co., Ltd, 95 Samsung 2-ro, Giheung-gu, Yongin-City, Gyeonggi-Do 446-711, Korea (Received 26 July 2015; revised manuscript received 16 December 2015; published 22 Ja...

Derivation of ionization energy and electron affinity equations using chemical hardness and absolute electronegativity in isoelectronic series

Chemical hardness () and absolute electronegativity () have important applications in chemistry. Inthe conceptual Density Functional theory (DFT), these concepts has been associated with electronicenergy and the relationship with ionization energy (I) and electron affinity (A) of these concepts hasbeen given. In this study, graphical method was used in order to see the relationship with the ato...

Carbon Nanotubes - A Potential Material for Affinity Biosensors