Abstract
The design of a cluster-assembled three dimensional crystal is performed through first principle calculations. In particular, Fe6 and Fe5A (A = B, C, N, F, or Cl) clusters are treated as a single atom and periodically placed in a body center cubic (BCC) unit cell. Calculations reveal that van der Waals forces play a major role between the clusters where exothermic binding energy is observed in Fe6 and Fe5A (A = B, C, N, or Cl) cluster-assembled BCC crystal. The magnetic moment of the designed cluster-assembled crystal is much higher than that of bulk iron where the magnetic moment is tunable upon the introduction of the dopants. In addition, the bandgap of cluster-assembled crystal is different from bulk Fe where Fe6, Fe5B, and Fe5C cluster-assembled BCC crystal have a large bandgap. One can thereby consider that the ability to tune the magnetic moment and bandgap is achievable in principle through the design of the cluster-assembled material as well as through the introduction of dopants. Thus, cluster-assembled crystal expands upon how a material can be designed and properties that are tailorable through controlling the structure and through the composition of the clusters.
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