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The interactions of CO and of C+O with Fe13 have been studied by the PW91, PW91+U, B3LYP density functional theory-based methods. In each case, various possibilities have been explored for Nα–Nβ. All methods predict an icosahedral structure for the naked particle. Moreover, all density functionals predict CO adsorption on threefold hollow site. Depending on the density functional used, the interaction...
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