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All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters

Content Provider	Springer Nature Link
Author	Liu, Gao bin Kuang, Xiang jun Wang, Xin qiang
Copyright Year	2010
Abstract	An all-electron scalar relativistic calculation was performed on Au n H2O (n = 1–13) clusters using density functional theory (DFT) with the generalized gradient approximation at PW91 level. The calculation results reveal that, after adsorption, the small gold cluster would like to bond with oxygen and the H2O molecule prefers to occupy the single fold coordination site. Reflecting the strong scalar relativistic effect, Au n geometries are distorted slightly but still maintain a planar structure. The Au–Au bond is strengthened and the H–O bond is weakened, as manifested by the shortening of the Au–Au bond-length and the lengthening of the H–O bond-length. The H–O–H bond angle becomes slightly larger. The enhancement of reactivity of the H2O molecule is obvious. The Au–O bond-lengths, adsorption energies, VIPs, HLGs, HOMO (LUMO) energy levels, charge transfers and the highest vibrational frequencies of the Au–O mode for Au n H2O clusters exhibit an obvious odd-even oscillation. The most favorable adsorption between small gold clusters and the H2O molecule takes place when the H2O molecule is adsorbed onto an even-numbered Au n cluster and becomes an Au n H2O cluster with an even number of valence electrons. The odd–even alteration of magnetic moments is observed in Au n H2O clusters and may serve as material with a tunable code capacity of “0” and “1” by adsorbing a H2O molecule onto an odd or even-numbered small gold cluster. Lowest energy geometry for Au10H2O cluster. The average Au–Au, Au–O, and H–O bond-lengths (in Ångstrom) and the H–O–H bond angle are shown next to the cluster Size dependence of vertical ionization potentials (VIP), HOMO–LUMO gaps (HLG), highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy level for Au n H2O clusters
Ending Page	2016
Page Count	12
Starting Page	2005
File Format	PDF
ISSN	16102940
e-ISSN	09485023
Journal	Journal of Molecular Modeling
Issue Number	8
Volume Number	17
Language	English
Publisher	Springer-Verlag
Publisher Date	2010-12-08
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Life Sciences Small gold cluster Water molecule Adsorption Health Informatics All-electron scalar relativistic calculation Molecular Medicine Computer Application in Life Sciences Biomedicine general Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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