caa a22 4500 445867604 CHVBK 20180317145502.0 cr unu---uuuuu 170323e20110101xx s 000 0 eng 10.1140/epjd/e2010-00263-8 doi (NATIONALLICENCE)springer-10.1140/epjd/e2010-00263-8 All-electron scalar relativistic calculation on the interaction between nitric monoxide and small gold cluster [Elektronische Daten] [X. J. Kuang, X. Q. Wang, G. B. Liu] Abstract.: An all-electron scalar relativistic calculation on AunNO (n = 1-10) clusters has been performed by using density functional theory with the generalized gradient approximation at the PW91 level. The small gold cluster would like to bond with nitric and the nitric monoxide molecule prefers to occupy the on-top and single fold coordination site. The Aun structures in all AunNO clusters are only distorted slightly and still keep the planar structures. With the bend of Au-N-O bond, the structures of AunNO clusters evolve from the 2D structure to 3D structure. The most favorable adsorption between small gold cluster and nitric monoxide molecule takes place in the case that nitric monoxide molecule is adsorbed onto an odd-numbered pure Aun cluster and becomes odd-numbered AunNO cluster with even number of valence electrons. The scalar relativistic effect strengthens the Au-Au, Au-N interaction and weakens the N-O interaction, appearing as the shorter Au-Au, Au-N bond-length and the longer N-O bond-length. The differences between our work and previous work are believed to be the reflection of the scalar relativistic effect. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2010 Kuang X. J. College of mathematics and physics, Chongqing university, 400044, Chongqing, P.R. China aut Wang X. Q. College of mathematics and physics, Chongqing university, 400044, Chongqing, P.R. China aut Liu G. B. College of mathematics and physics, Chongqing university, 400044, Chongqing, P.R. China aut The European Physical Journal D Springer-Verlag 61/1(2011-01-01), 71-80 1434-6060 61:1<71 2011 61 10053 https://doi.org/10.1140/epjd/e2010-00263-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2010-00263-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kuang X. J. College of mathematics and physics, Chongqing university, 400044, Chongqing, P.R. China aut NATIONALLICENCE 700 1- Wang X. Q. College of mathematics and physics, Chongqing university, 400044, Chongqing, P.R. China aut NATIONALLICENCE 700 1- Liu G. B. College of mathematics and physics, Chongqing university, 400044, Chongqing, P.R. China aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 61/1(2011-01-01), 71-80 1434-6060 61:1<71 2011 61 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer