Size and Structural Dependence of Cohesive Energy in Cu

作者：Liu W; Liu D; Zheng W T; Jiang Q^*

来源：Journal of Physical Chemistry C, 2008, 112(48): 18840-18845.

DOI：10.1021/jp7114143

The cohesive energy of Cu clusters (E(c)) containing different numbers of atoms (n) in the metastable structures of pyramids, nanotubes, nanorods, films, and icosahedrons is determined using ab initio density functional theory (DFF). Modeling of E(c)(n) functions is also implemented and discussed. Both theoretical and simulation results show that E(c)(n) is a function of the surface bond deficit, and E(c)(n) increases monotonically as n decreases, as follows: E(cNanotube)(n) > E(cPyramid)(n) > E(clcosahedron)(n) > E(cNanorod)(n) > E(cFilm)(n) for a given n. This observed con

• 出版日期2008-12-4
• 单位吉林大学