A calculation based on density functional theory has been used to study the ability of Pd
doped armchair single-walled armchair carbon nanotubes as a drug delivery system for …

In this work, the influence of vacancy defects and germanium (Ge)-doping on structural
stability, electronic and thermoelectric (TE) characteristics of armchair graphene …

Using the tight-binding approach based on density functional theory (DFT) and
nonequilibrium Green's function (NEGF) computations, the potential use of single-walled …

The electronic properties of GNFs are controlled by utilizing different impurities, such as
boron, nitrogen and oxygen. The differences in the electronic properties of the pristine GNFs …

Over the past few decades, doping, physisorption and chemisorption remained some of the
commonly utilized methods to modify the energy gaps and electronic properties of materials …

Energy bandgap engineering is used to produce semiconductor heterostructure systems
that perform processes such as the resonant tunneling in nanoelectronics and the solar …

Abstract We investigated (2, 2) graphene nanoribbon (GNR) as a nanobiosensor for tyrosine
(C 9 H 11 NO 3) amino acid detection using density functional theory (DFT) calculations. The …

Four coordination modes of Fe (CO) 4 fragment to C 20-corannulene were optimized at the
mPW1PW91/6-311G (d, p) and B3LYP*/6-311G (d, p) levels of theory. Energetic stability of …

Using the density function theory (DFT) and time-dependent density function theory (TD-
DFT) methods, we investigated the electronic and optical properties of lithium (Li) impurity …

Reducing carbon monoxide (CO) plays an essential role in the goal of C1 chemistry. This
study aims to design and develop B-doped fullerenes as the electrocatalyst for the CO …