The general features of the geometries and electronic properties for 3d, 4d, and 5d transition-metal atom doped Au6 clusters are systematically investigated by using relativistic all-electron density functional theory...The general features of the geometries and electronic properties for 3d, 4d, and 5d transition-metal atom doped Au6 clusters are systematically investigated by using relativistic all-electron density functional theory in the generalized gradient approximation （CGA）. A number of structural isomers are considered to search the lowest-energy structures of M@Au6 clusters （M=3d, 4d and 5d transition-metal atoms）, and the transition metal atom locating in the centre of an Au6 ring is found to be in the ground state for all the M@Au6 clusters. All doped clusters, expect for Pd@Au6, show large relative binding energies compared with a pure Au7 cluster, indicating that doping by 3d, 4d, 5d transition-metal atoms could stabilize the Au6 ring and promote the formation of a new binary alloy cluster.展开更多
一直以来,金属纳米材料有着非常重要的应用价值且受到广泛关注,金属团簇碰撞合并过程的研究成果对认清团簇的沉积和纳米金属膜及块体材料的形成有重要的意义。采用Johnson的嵌入原子势(Embeded atom method,EAM)模型并结合分子动力学模...一直以来,金属纳米材料有着非常重要的应用价值且受到广泛关注,金属团簇碰撞合并过程的研究成果对认清团簇的沉积和纳米金属膜及块体材料的形成有重要的意义。采用Johnson的嵌入原子势(Embeded atom method,EAM)模型并结合分子动力学模拟方法,模拟金原子团簇在不同的碰撞平动速度作用下的碰撞合并过程,仅给弹团簇一定大小的碰撞动能,迫使两个团簇产生相对速度并发生相互碰撞合并,研究在不同的碰撞平动速度下和不同的团簇大小下对团簇碰撞合并过程产生的影响及对碰撞合并之后新团簇的性质产生的影响。在进行模拟碰撞之前,先对团簇进行了"退火"处理,只模拟了同等尺度大小的两个金原子团簇之间的碰撞合并过程。展开更多
文摘The general features of the geometries and electronic properties for 3d, 4d, and 5d transition-metal atom doped Au6 clusters are systematically investigated by using relativistic all-electron density functional theory in the generalized gradient approximation （CGA）. A number of structural isomers are considered to search the lowest-energy structures of M@Au6 clusters （M=3d, 4d and 5d transition-metal atoms）, and the transition metal atom locating in the centre of an Au6 ring is found to be in the ground state for all the M@Au6 clusters. All doped clusters, expect for Pd@Au6, show large relative binding energies compared with a pure Au7 cluster, indicating that doping by 3d, 4d, 5d transition-metal atoms could stabilize the Au6 ring and promote the formation of a new binary alloy cluster.
文摘一直以来,金属纳米材料有着非常重要的应用价值且受到广泛关注,金属团簇碰撞合并过程的研究成果对认清团簇的沉积和纳米金属膜及块体材料的形成有重要的意义。采用Johnson的嵌入原子势(Embeded atom method,EAM)模型并结合分子动力学模拟方法,模拟金原子团簇在不同的碰撞平动速度作用下的碰撞合并过程,仅给弹团簇一定大小的碰撞动能,迫使两个团簇产生相对速度并发生相互碰撞合并,研究在不同的碰撞平动速度下和不同的团簇大小下对团簇碰撞合并过程产生的影响及对碰撞合并之后新团簇的性质产生的影响。在进行模拟碰撞之前,先对团簇进行了"退火"处理,只模拟了同等尺度大小的两个金原子团簇之间的碰撞合并过程。
