naa a22 4500 510733549 CHVBK 20180411083001.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s12039-013-0504-9 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0504-9 First principle study of the interaction of elemental Hg with small neutral, anionic and cationic Pd n ( n [Elektronische Daten] 1‒6) clusters [SHAMOON SIDDIQUI, NADIR BOUARISSA] Density functional theory (DFT)-based calculations have been performed so as to study the interaction of elemental mercury (Hg) with small neutral, cationic and anionic palladium clusters (Pd n , $n = \text{1--6}$ ). Results of these calculations clearly indicate that frontier molecular orbital (FMO) theory is a useful method to predict the selectivity of Hg adsorption. Binding energies of Hg on cationic Pd n clusters are generally found to be greater than those on neutral and anionic clusters. Results of natural bond orbital (NBO) analysis show that the flow of electrons in the neutral and charged complexes is mainly due to s orbitals of Hg. NBO analysis also indicates that, in most of the cases, the binding energies of Hg with Pd n clusters are directly proportional to charge transfer, i.e., greater the charge transfer, higher is the binding energy. Graphical Abstract It is found that size and charged state of Palladium cluster significantly affect the adsorption of Hg. NBO analysis indicates that the flow of electrons in the neutral and charged complexes is mainly due to the s orbitals of Hg. Indian Academy of Sciences, 2013 Detection of elemental mercury nationallicence frontier molecular orbital (FMO) theory nationallicence density functional theory (DFT) nationallicence SIDDIQUI SHAMOON Department of Physics, College of Arts and Science, Najran University, P.O. Box 1988, Najran, Kingdom of Saudi Arabia aut BOUARISSA NADIR Department of Physics, College of Arts and Science, Najran University, P.O. Box 1988, Najran, Kingdom of Saudi Arabia aut Journal of Chemical Sciences Springer India 125/6(2013-11-01), 1629-1637 0974-3626 125:6<1629 2013 125 12039 https://doi.org/10.1007/s12039-013-0504-9 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0504-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- SIDDIQUI SHAMOON Department of Physics, College of Arts and Science, Najran University, P.O. Box 1988, Najran, Kingdom of Saudi Arabia aut NATIONALLICENCE 700 1- BOUARISSA NADIR Department of Physics, College of Arts and Science, Najran University, P.O. Box 1988, Najran, Kingdom of Saudi Arabia aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/6(2013-11-01), 1629-1637 0974-3626 125:6<1629 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer