Ab initio compu tations o n zigzag (۱ ۰,۰) carbon nanotu be-phosphoryl halides

The che mistry of carbon nanotubes (CNT) has shown a great deve lopment fo r these mole cular systems in nanoscien ce and nan otechnology. CNTs have important applications in several areas of science such as physics, chemistry, biology, materials science and pharmacolo gy [۱]. The CNT are classified by their numbers of layers in to two classes: multi-wall (MWNT) and single wall (SWNT) nanotubes [۲–۴]. The functionalization of nanotubes may lead to electronic and mechanic al properties that are substantially d ifferent fro m their non-functionalized analogues [۱].

کلیدواژه ها:

Carbon n anotube ، Ph osphoryl ha lide ، DFT ، NQR