Redistribution of Mg and Ni cations in crystal lattice of conical nanotube with chrysotile structure

Recently, nanotubular hydrosilicates have attracted attention due to numerous possible applications and intriguing formation mechanism. In this study we estimate energy effect of cylindrical and conical (Mg$_{0.5}$, Ni$_{0.5}$)$_3$Si$_2$O$_5$(OH)$_4$ nanotube formation depending on their size parameters, cone angle, and Mg–Ni redistribution function. The calculations show that, as we expected, conical morphology is less preferable from an energy perspective than the cylindrical one, and the energy difference between them increases with the cone angle. Nevertheless, Mg and Ni cations redistribution along side length decreases strain energy of conical nanotube. This effect reaches its maximum of $\sim$ -75 kJ/mol at a cone angle of 5$^\circ$ .