Ionization potentials and structural properties of finite-length single-walled carbon nanotubes: DFT study

DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes

“…Since the Iijima's discovery [1], single-walled carbon nanotubes (SWCNTs) have become a focus of theoretical and experimental studies owing to their perfect structures and unique properties as well as potential applications. SWCNTs demonstrate outstanding mechanical, physical, chemical, thermal, electronic, and optical properties, which predetermine their great influence on nanotechnologies [2][3][4][5][6][7][8][9]. It was found that their Young's modulus is ~ 1 TPa [6].…”

“…At the same time, the number of papers on mechanical properties of BNNTs is much more modest. In light of our continuing interest on studying mechanical and structural properties of SWCNTs [2,3,20,21], we perform a comparative DFT study on CH2 functionalization of finite-size SWCNTs and BNNTs, focusing on equilibrium structures of the CH2-attached NTs and the effect of the degree of functionalization on the elastic properties of such SWCNTs and BNNTs.…”

A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons

“…On the other hand, there exists a series of papers on structural and electronic properties of finite-length SWCNTs and GNRs. They showed that LUMO energies of SWCNTs and GNRs exhibit oscillating behavior on going from 'short' to 'long' models [19][20][21][22]. Thus, it is worth comparing electronic properties of PCBM and GNRs, and figure out whether the latter suitable for the effective separation of electrons and holes.…”

Mechanical properties of carbon, silicon carbide, and boron nitride nanotubes: effect of ionization

“…To the best of our knowledge, only a few papers were devoted to the investigation of different properties of ionized NTs [15][16][17][18][19], but these works focused mainly on the ionization potentials calculations [17] as well as determination of the work functions of SWCNTs [16]. At the same time, data on the Young's moduli and Poisson's coefficients of various types of ionized NTs are also lacking.…”

“…When NTs are shortened, their energy levels become quantized, making them suitable for various applications such as single-electron transistors and quantum dots [20]. Also, short SWCNTs have oscillating ionization potential values depending on their lengths [16,17,21]. From this point of view, it is very interesting to compare structural and mechanical properties of SWCNTs, BNNTs, and SiCNTs clusters.…”