In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which refer to as DFTTK (Density Functional Theory Tool Kit). is based on the atomate and integrates our experiences last decades development theoretical methods computational software. It includes task submissions all major operating system...

Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...