Extended Mulliken electron population analysis

Huzinaga, Sigeru; Sakai, Yoshiko; Miyoshi, Eisaku; Narita, Susumu

doi:10.1063/1.458812

Cited by 53 publications

(23 citation statements)

References 9 publications

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“…Based on the above, the gradient-corrected BP8642 XC-functional was employed in this paper, and the hybrid functional PBE04344 have also been used for a quality check. Based on testing results and analysis of the structure and charge population characteristics, 3-21G basis set45 was chosen for the carbon atoms4647484950. Similarly, 3-21G basis set for C atoms of fullerene has been applied in a previous lanthanide EMFs study51.…”

Section: Methodsmentioning

confidence: 99%

Defect Induced Electronic Structure of Uranofullerene

Dai

Cheng

Zhang

et al. 2013

Sci Rep

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The interaction between the inner atoms/cluster and the outer fullerene cage is the source of various novel properties of endohedral metallofullerenes. Herein, we introduce an adatom-type spin polarization defect on the surface of a typical endohedral stable U2@C60 to predict the associated structure and electronic properties of U2@C61 based on the density functional theory method. We found that defect induces obvious changes in the electronic structure of this metallofullerene. More interestingly, the ground state of U2@C61 is nonet spin in contrast to the septet of U2@C60. Electronic structure analysis shows that the inner U atoms and the C ad-atom on the surface of the cage contribute together to this spin state, which is brought about by a ferromagnetic coupling between the spin of the unpaired electrons of the U atoms and the C ad-atom. This discovery may provide a possible approach to adapt the electronic structure properties of endohedral metallofullerenes.

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Section: Methodsmentioning

confidence: 99%

Defect Induced Electronic Structure of Uranofullerene

Dai

Cheng

Zhang

et al. 2013

Sci Rep

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“…͑The STO-3G basis set was taken because the Mulliken population analysis is strongly dependent on basis-set-choice and overestimates the charge transfer between atoms in a molecule when polarization basis sets are used. 27 ͒ Then the charge distributions obtained for the model molecules were brought into Eqs. ͑11͒-͑13͒ in order to de-termine the coefficients *, *, C, and D through a regression and least-squares optimization procedure.…”

Section: Calibration Of Parametersmentioning

confidence: 99%

Atom–bond electronegativity equalization method. II. Lone-pair electron model

Wang¹,

Yang²

1999

The Journal of Chemical Physics

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Articles you may be interested inStudy on structures and properties of ammonia clusters ( NH 3 ) n ( n = 1 -5 ) and liquid ammonia in terms of ab initio method and atom-bond electronegativity equalization method ammonia-8 P fluctuating charge potential model Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a groundstate electron density A study of N -methylacetamide in water clusters: Based on atom-bond electronegativity equalization method fused into molecular mechanics J. Chem. Phys. 125, 064311 (2006); 10.1063/1.2210940 Molecular-dynamics simulations of alkaline-earth metal cations in water by atom-bond electronegativity equalization method fused into molecular mechanics

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“…Therefore, it is desirable to use the method which is basis-set independent to determine image charges. A method proposed by Huzinaga et al 44 can be one of such a method. However, we used here the Mulliken population analysis because Mulliken charges were reasonable values in the present calculations.…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular-orbital study of Li and LiOH adsorption on a Cu(001) surface. II. Cluster-model calculations with image charges

1997

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Hartree-Fock and configuration-interaction calculations were performed for Cu 4 Li and Cu 4 LiOH, as models of Li/Cu͑001͒ and LiOH/Cu͑001͒, respectively. To take into account the dielectric-response effect of the metal surface to external point charges, we used cluster models with image charges. For Cu 4 Li, the calculated vibrational frequency was almost the same as that given by a cluster model without image charges, and both values agreed well with the experimental value. Image charges improved the Li-OH vibrational frequency for Cu 4 LiOH. On the other hand, simple cluster calculations without image charges gave poor results for workfunction changes upon Li and LiOH adsorption; however, by considering image charges, we obtained excellent results, were comparable to the observed values.

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Extended Mulliken electron population analysis

Cited by 53 publications

References 9 publications

Defect Induced Electronic Structure of Uranofullerene

Defect Induced Electronic Structure of Uranofullerene

Atom–bond electronegativity equalization method. II. Lone-pair electron model

Molecular-orbital study of Li and LiOH adsorption on a Cu(001) surface. II. Cluster-model calculations with image charges

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