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Tight-binding calculation studies of vacancy and adatom defects in grapheme
作者:Wei?Zhang, Wencai?Lu, Hongxing?Zhang, K?M?Ho, C?Z?Wang,
關鍵字:tight-binding calculation, defects in graphene, structure optimization, formation energy
論文來源:期刊
具體來源:Condensed Matter
發表時間:2016年
Computational studies of complex defects in graphene usually need to deal with a larger number of atoms than the current first-principles methods can handle. Here, we show that a recently developed three-center tight-binding potential for carbon is very efficient for large scale atomistic simulations and can accurately describe the structures and energies of various defects in graphene. Using the three-center tight-binding potential, we have systematically studied the stable structures and formation energies of vacancy and embedded-atom defects of various sizes up to four vacancies and four embedded atoms in graphene. Our calculations reveal low-energy defect structures and provide a more comprehensive understanding of the structures and stability of defects in graphene.
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