Quantum chemical study of the interaction of elemental Hg with small neutral, anionic and cationic Au{sub n} (n = 1–6) clusters

Journal Article · Fri Mar 15 04:00:00 EDT 2013 · Materials Research Bulletin

DOI:https://doi.org/10.1016/J.MATERRESBULL.2012.11.091· OSTI ID:22290372

Bouarissa, Nadir ^[1]; Rasheed, Tabish ^[2]; Al-Assiri, M. S. ^[1]

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1. Promising Centre for Sensors and Electronic Devices, Najran University, Najran (Saudi Arabia)
2. Department of Applied Sciences, School of Engineering and Technology, Sharda University, Plot No. 32-34, Knowledge Park III, Greater Noida, N.C.R., U.P. 201306 (India)

Graphical abstract: Binding energies as a function of cluster size for Au{sub n}Hg, Au{sub n}Hg{sup +} and Au{sub n}Hg{sup −} complexes. Highlights: ► Hg adsorption of neutral and charged Au{sub n} (n = 1–6) clusters has been discussed. ► Size and charged state of cluster significantly affect the Hg adsorption. ► Transfer of electron mainly found from s orbital of Hg to s orbital of Au. - Abstract: Adsorption of elemental mercury (Hg) on small neutral, cationic and anionic gold clusters (Au{sub n}, n = 1–6) has been studied by using the density functional theory (DFT). Results of this investigation show that frontier molecular orbital theory is a useful tool to predict the selectivity of Hg adsorption. It is found that adsorption of Hg on neutral, cationic and anionic Au{sub n} (n = 1–6) clusters are thermodynamically favorable. The binding energies of Hg on the cationic Au{sub n} clusters are greater than those on the neutral and anionic clusters. Natural bond orbital (NBO) analysis indicates that the flow of electrons in the neutral and charged clusters is mainly due to the s orbitals of Hg and Au. Results of NBO analysis also indicate that the binding energy of Hg with Au{sub n} clusters is directly proportional to the charge transfer, i.e. greater is the charge transfer, higher is the binding energy.

• OSTI ID: 22290372
• Journal Information: Materials Research Bulletin, Journal Name: Materials Research Bulletin Journal Issue: 3 Vol. 48; ISSN MRBUAC; ISSN 0025-5408
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ADSORPTION
BINDING ENERGY
DENSITY FUNCTIONAL METHOD
ELECTRONS
GOLD
MERCURY
MOLECULAR ORBITAL METHOD