National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [50971058]; Scientific Research Fund of Hunan Provincial Education [08B016]
机构署名:
本校为其他机构
院系归属:
理学院
摘要:
The self-diffusion of single Pt adatom on the surface of cuboctahedral and truncated decahedral clusters with 561-10179 atoms are studied within the context of the many-body potentials obtained via the embedded atom method. The minimum energy diffusion path and the corresponding energy barrier for adatom diffusion on the cuboctahedral and truncated decahedral clusters surfaces are determined through a combination of the quenched molecular dynamics and the nudged elastic band method. The calculated energy barriers are consistent with the availab...