gungunlin
Mar15-09, 12:02 PM
Dear friends;
I built a structure of boron carbide using Materials studio. Then I want to analyze the oxidation behavior between boron carbide and carbon monoxide. But i dont know whether i should build a supercell of boron carbide for geometry optimization.
Could anyone give me a explaination of the concept of supercell? and in which case should i use supercell for analysis?
I built a structure of boron carbide using Materials studio. Then I want to analyze the oxidation behavior between boron carbide and carbon monoxide. But i dont know whether i should build a supercell of boron carbide for geometry optimization.
Could anyone give me a explaination of the concept of supercell? and in which case should i use supercell for analysis?