caa a22 4500 606181938 CHVBK 20210128100813.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s10876-015-0842-5 doi (NATIONALLICENCE)springer-10.1007/s10876-015-0842-5 NLO Properties of Unidirectional Lengthening [Pt3(CO)3(μ2-CO)3] n 2− Clusters: A TDDFT Study [Elektronische Daten] [Xiaojun Hu, Fujun Li, Rongjian Sa, Jing Feng] The first and second hyperpolarizability of three platinum carbonyl cluster dianions [Pt3(CO)3(μ2-CO)3] n 2− (n=1, 2, 3) have been studied at B3LYP level of density functional theory. The structures of the dianions are made up of parallel tri-platinum carbonyl [Pt3(CO)3(μ2-CO)3]2− plane layers, which are stacked up vertically by Pt-Pt bonds inter layers presenting a growing length along the stacking direction as n enlarging, and forming cluster wires with a little torsion when n≥3. All of the three dianions possess moderately large β and γ components and the results present a strengthening sign of the NLO response along the stacked up direction, as the cluster lengthening. Based on the results, it is determined that n=2 and 3 is the start point of the exhibition of the unidirectional characters along lengthening direction of the second and third NLO response, respectively, of this kind of clusters. For the further knowledge of the NLO response mechanism, the electronic properties and the excited spectra have also been studied. Springer Science+Business Media New York, 2015 Platinum carbonyl cluster nationallicence Hyperpolarizability nationallicence Density functional theory nationallicence Unidirectional lengthening structure nationallicence NLO response nationallicence Hu Xiaojun Key Laboratory of Regional Environment and Eco-Remediation, Ministry of Education, Shenyang University, 110044, Shenyang, Liaoning, China aut Li Fujun Key Laboratory of Regional Environment and Eco-Remediation, Ministry of Education, Shenyang University, 110044, Shenyang, Liaoning, China aut Sa Rongjian State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 350002, Fuzhou, Fujian, China aut Feng Jing College of Computer Science and Technology, Shenyang University of Chemical Technology, 110142, Shenyang, Liaoning, China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/5(2015-09-01), 1511-1526 1040-7278 26:5<1511 2015 26 10876 https://doi.org/10.1007/s10876-015-0842-5 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/s10876-015-0842-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hu Xiaojun Key Laboratory of Regional Environment and Eco-Remediation, Ministry of Education, Shenyang University, 110044, Shenyang, Liaoning, China aut NATIONALLICENCE 700 1- Li Fujun Key Laboratory of Regional Environment and Eco-Remediation, Ministry of Education, Shenyang University, 110044, Shenyang, Liaoning, China aut NATIONALLICENCE 700 1- Sa Rongjian State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 350002, Fuzhou, Fujian, China aut NATIONALLICENCE 700 1- Feng Jing College of Computer Science and Technology, Shenyang University of Chemical Technology, 110142, Shenyang, Liaoning, China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/5(2015-09-01), 1511-1526 1040-7278 26:5<1511 2015 26 10876