Single walled carbon nanotubes(SWCNTs)are one of hot and cutting-edge topics for research and applications in nanoscience and nanotechnology.Controllable synthesis of SWCNTs with identical chirality or homogenous properties is still a big challenge.Recently,our work focuses on the systematical investigation chirality control mechanism of SWCNT growth by using density functional theory calculations.We aim to:(1)simulate the growth of SWCNTs without any catalysts under different synthesis conditions,which should reveal chirality control and preferential growth mechanism for a series of higher chiral angle nanotubes by exploring different reaction paths as well as their precise potential energy surface,activation energy barrier,and so on;(2)simulate the growth of various chiral growing carbon caps and tubes on different types of catalytic clusters including metal,metal carbide,and semiconductor,which should reveal hidden crucial roles played by catalytic clusters in chirality control and preferential growth mechanism of specific chiral SWCNTs by investigating interfacial interactions,charge transfer,reactivity,and so on;(3)investigate and rationalize other crucial factors influencing the chirality control growth of SWCNTs including various additive gases such as hydrogen,oxygen,and so on.Ultimately,a rational solution will be put forward for the chirality control synthesis and applications of SWCNTs.