Tight binding molecular dynamics study of Ni clusters

摘要: A minimal parameter tight binding molecular dynamics scheme is used to study Nin clusters with n≤55. We present theoretical results for relaxed configurations of different symmetries, energies, and normal vibrational frequencies these clusters. Our are in good agreement experiment previous predictions. also compare relative stabilities fcc structures icosahedral structures. In particular, we find that whose size allows them form a close geometry (normal or twinned), the closed yield larger energies than The structures, turn, found be more stable open Additionally, ionization n≤10 presented. results, along successful applications method on semiconductor systems, indicate tight‐binding can relied o...