caa a22 4500 606182373 CHVBK 20210128100815.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s10876-014-0829-7 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0829-7 Low-Energy Structures of Binary Pt-Sn Clusters from Global Search Using Genetic Algorithm and Density Functional Theory [Elektronische Daten] [Xiaoming Huang, Yan Su, Linwei Sai, Jijun Zhao, Vijay Kumar] The low-energy structures of PtnSnn (n=1-10) and Pt3mSnm (m=1-5) clusters have been determined using genetic algorithm incorporated with density functional theory. Platinum and tin atoms tend to mix with each other due to the energetically favorable Pt-Sn bonds. However, due to the larger atomic radius of Sn atoms, we find segregation of Sn atoms on the surface of PtnSnn clusters. This leaves one or two Pt atoms available for reaction and for larger clusters segregation of Sn could block the Pt sites. For Pt3mSnm clusters, Sn atoms are well separated in the cluster structures and prefer to form sharp vertices leaving triangular faces of three Pt atoms available for reactivity. The electronic properties such as highest occupied molecular orbital-lowest unoccupied molecular orbital gap, distribution of frontier orbitals, Mayer bond order, Mülliken atomic charge, and the density of states are discussed. Significant hybridization between the d orbitals of Pt and the p orbitals of Sn is revealed. These theoretical results provide the general trends for the structural and bonding characteristics of the Pt-Sn alloy clusters and help understand their catalytic behavior. Springer Science+Business Media New York, 2014 Low-energy structures nationallicence Genetic algorithm nationallicence Density functional theory nationallicence Huang Xiaoming Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, 116024, Dalian, China aut Su Yan Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, 116024, Dalian, China aut Sai Linwei Department of Mathematics and Physics, Hohai University, 213022, Changzhou, China aut Zhao Jijun Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, 116024, Dalian, China aut Kumar Vijay Dr. Vijay Kumar Foundation, 1969 Sector 4, 122001, Gurgaon, Haryana, India aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 389-409 1040-7278 26:2<389 2015 26 10876 https://doi.org/10.1007/s10876-014-0829-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0829-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Huang Xiaoming Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, 116024, Dalian, China aut NATIONALLICENCE 700 1- Su Yan Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, 116024, Dalian, China aut NATIONALLICENCE 700 1- Sai Linwei Department of Mathematics and Physics, Hohai University, 213022, Changzhou, China aut NATIONALLICENCE 700 1- Zhao Jijun Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, 116024, Dalian, China aut NATIONALLICENCE 700 1- Kumar Vijay Dr. Vijay Kumar Foundation, 1969 Sector 4, 122001, Gurgaon, Haryana, India aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 389-409 1040-7278 26:2<389 2015 26 10876