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Interaction of Au Atom with Fullerene C60: Performance of DFT Functionals Incorporated into the DMol3 Module

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We performed DFT calculations on Au + C60 complex by varying the functional (eight GGA and two LDA functionals incorporated into DMol3 module of the Materials Studio package) and core treatment (all-electron, AE; all-electron relativistic, AER; effective core potentials, ECP; and DFT semi-core pseudopotentials, DSPP), in conjunction with the double numerical basis set DNP. The numerical data obtained (total energies E, formation energies E relative to the separated Au and C60, Au C distances, Mulliken and Hirshfeld net/spin charges on Au atom, HOMO and LUMO energies, and HOMO–LUMO gap energies) were analyzed and compared to the respective results of high-level calculations reported elsewhere (Q. Zeng, X. Chu, M. Yang, and D.-Y. Wu, Chem.Phys. 395, 82 (2012)). In our calculations, Au atom was always coordinated to the vertex site η 1 of C60. The reported Au—C distance of 2.107 Å was best reproduced by PBE(DSPP) (2.115 Å) with slightly longer distances obtained by PW91(DSPP) and BLYP(AER) (2.116 and 2.118 Å), respectively. The value of 2.064 Å, which is shorter but still close to 2.107 Å, was computed with PW91(AER) and PBE(AER). On the other hand, this value is the best match of the normal experimental Au—C distance of 2.063 Å. PBE(DSPP) and PW91(DSPP) produced a negative (–0.001) and zero value, respectively, for the Mulliken net atomic charge of Au, and can apparently be discarded. Of the remaining three calculation methods, PW91(AER) and PBE(AER) gave the best results for HOMO–LUMO gap energy, of 0.325 and 0.321 eV, respectively, as compared to the reference value of 0.32 eV. Therefore, of the ten DFT functionals incorporated into DMol3 module, PW91 and PBE in conjunction with DNT basis set and all-electron relativistic core treatment are expected to be the computation techniques most suitable to study the interaction of noble metal (in particular gold) atoms and clusters with carbon nanomaterials.

Keywords: DENSITY FUNCTIONAL THEORY; DMOL3 MODULE; FULLERENE C60; GENERAL GRADIENT APPROXIMATION; GOLD; LOCAL DENSITY APPROXIMATION

Document Type: Research Article

Publication date: February 1, 2013

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