How to Clarify the Relative Stability of Diamond and Graphite by Quantum Chemistry Calculations in Teaching

Abstract

In this article, the relative stability of graphite and diamond is calculated and compared by cp2k software. Quantum calculation proves that graphite is more stable than diamond, and the energy difference between them is about 612.449 kcal / mol if 192 carbon atoms are filled in one unit cell. All assignments are aimed at helping students gain practice with computational chemistry software while at the same time understanding the different stability between different crystal structures. Given the facts that CP2K is free, all calculations are simple, convenient and reliable, this work provides a solution to the similar problems encountered in Chemistry teaching, especially those about crystal structures.