Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 112, Issue 48, Pages 18840-18845Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp7114143
Keywords
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Funding
- National Key Basic Research and Development Program of China [2004CB619301]
- NNSFC [50525204]
- Jilin University
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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 continuity of the E-c(n) functions implies that the quantum effect of E-c(n < n(c)) is not influenced by n or a size effect but instead by a structural effect, where nc denotes a critical value of n when the bulk crystalline structure is no longer stable for n < n(c). This suggestion is in good agreement with the results obtained from the observed distributions of the density of states (DOS).
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