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Issue 14, 2014
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Investigation of ternary ConCN−1/0 (n = 1–5) clusters by density functional calculations

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Abstract

The neutral and anionic ConCN (n = 1–5) clusters were investigated using density functional calculations. The most stable structures of neutral and anionic ConCN (n = 1–5) clusters have been identified. In these structures, the CN radical retains its integrity as a structural unit. For anionic ConCN (n = 1–5) and neutral ConCN (n = 1–2) clusters, the CN prefers to be adsorbed on the top sites of Con clusters via the C terminal, forming a linear or quasi-linear N–C–Co structure. For neutral ConCN (n = 3–5) clusters, the CN is adsorbed on the bridge sites of Con (n = 3–5) by both C and N atoms. Compared to the free CN radical calculated at the same level, the C–N stretching frequencies of neutral ConCN (n = 3–5) are red-shifted while they are blue-shifted for neutral ConCN (n = 1–2). The adiabatic and vertical detachment energies of anionic ConCN (n = 1–5) clusters are calculated based on density functional calculations. In addition, the most favored dissociation channels of neutral and anionic ConCN (n = 1–5) clusters are determined by calculating the dissociation energies of various possible dissociation pathways.

Graphical abstract: Investigation of ternary ConCN−1/0 (n = 1–5) clusters by density functional calculations

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Publication details

The article was received on 30 Sep 2013, accepted on 22 Jan 2014 and first published on 23 Jan 2014


Article type: Paper
DOI: 10.1039/C3DT52728J
Dalton Trans., 2014,43, 5516-5525

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    Investigation of ternary ConCN−1/0 (n = 1–5) clusters by density functional calculations

    J. Yuan, S. Wang, Y. Si, B. Yang and H. Chen, Dalton Trans., 2014, 43, 5516
    DOI: 10.1039/C3DT52728J

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