Amara H, Bichara C, Ducastelle F
Laboratoire de Physique du Solide, Facultés Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, 5000 Namur, Belgium.
Phys Rev Lett. 2008 Feb 8;100(5):056105. doi: 10.1103/PhysRevLett.100.056105.
The nucleation of carbon caps on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. It takes place in a well defined carbon chemical potential range, when a critical concentration of surface carbon atoms is reached. The solubility of carbon in the outermost Ni layers, that depends on the initial, crystalline or disordered, state of the catalyst and on the thermodynamic conditions, is therefore a key quantity to control the nucleation.
利用与巨正则蒙特卡罗模拟相结合的紧束缚模型研究了小镍团簇上碳帽的成核过程。当表面碳原子达到临界浓度时，成核过程在一个明确的碳化学势范围内发生。因此，碳在最外层镍层中的溶解度取决于催化剂的初始状态（晶体或无序状态）和热力学条件，是控制成核的关键量。
