A finite-length capped single-walled carbon nanotube (5, 5) under an applied electric field

Модуляция Электронной Структуры Ультракороткой Углеродной Нанотрубки (0,9) При Легировании Щелочными Металлами

“…Отсутствие трансляционной симметрии в ук-УНТ определяет использование молекулярного приближения при исследовании их электронной структуры. Наибольшее распространение для моделирования ук-УНТ получила теория функционала электронной плотности (DFT) [9][10][11][12][13][14][15][16][17][18][19][20][21]. В настоящей работе исследование электронной структуры ук-УНТ в основном состоянии проводилось методом DFT с использованием обменно-корреляционных функционалов LSDA и B3LYP в базисах 3-21*G и 6-31G.…”

Spin-dependent energy gap oscillations in the ultra-short carbon nanotube (5, 5)

“…The experimental success opens up a way for usage of usSWCNTs for applications such as light detectors, photovoltaics, field-effect transistors and sensors with highly optimized characteristics [1,3,[7][8][9]. Lots of theoretical researches of carbon nanotubes demonstrate that the decrease their length less than 10 nm causes of great changes in the electronic structure and fundamental parameters such as the energy gap (E LH ) between the lowest unoccupied (LUMO) and the highest occupied (HOMO) molecular orbitals, ionization potential (IP), electron affinity (EA), work function [10][11][12][13][14][15][16][17]. It is known that infinite armchair carbon nanotubes must have zero energy gaps because the difference of chirality indexes equals to zero [18][19][20].…”

“…Energy gap oscillations on the length for a range of open-ended armchair usSWCNTs with the chiral index n=3-15 were revealed in works [14,15]. Numerous investigations of the electronic structure of armchair us-SWCNTs devoted to the singlet state of nanotubes [10][11][12][13][14][15] however other spin states hitherto not been studied. The investigation of the spin-dependent properties of us-SWCNTs is important for spintronics, optoelectronics and molecular electronics.…”