The structure and stability of CrnTem (1 ≤ n ≤ 6, 1 ≤ m ≤ 8) clusters
作者： Sweta Prabha , Arthur C. Reber , Shiv N. Khanna
DOI: 10.1016/J.CPLETT.2019.02.003
关键词: Structure (category theory) 、 Chemical physics 、 Electronic structure 、 Charge (physics) 、 Electron affinity 、 Cluster (physics) 、 Stability (probability) 、 Materials science 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: Abstract First principles studies on the electronic structure, stability, and magnetic properties of CrnTem (1 ≤ n ≤ 6, 1 ≤ m ≤ 8) clusters have been carried out within a density functional framework. Investigations into energetic stability indicate that Cr4Te6 Cr6Te8 are energetically stable species. The cluster is found to be nonmagnetic large HOMO-LUMO gap. Energetic not always correlated as marked by much smaller gap, magnetic, has high electron affinity 3.39 eV. enhanced adding charge donating ligands form Cr6Te8(PEt3)6 clusters.
elsevier.com
sci-hub.se 参考文章(49)
N. Desmarais, F. A. Reuse, S. N. Khanna, Magnetic coupling in neutral and charged Cr2, Mn2, and CrMn dimers Journal of Chemical Physics. ,vol. 112, pp. 5576- 5584 ,(2000) , 10.1063/1.481183
B. Hessen, T. Siegrist, T. Palstra, S. M. Tanzler, M. L. Steigerwald, Cr6Te8(PEt3)6 and a molecule-based synthesis of Cr3Te4 Inorganic Chemistry. ,vol. 32, pp. 5165- 5169 ,(1993) , 10.1021/IC00075A037
K. Hilpert, R. Ruthardt, Determination of the Dissociation Energy of the Cr2 Molecule Berichte der Bunsengesellschaft für physikalische Chemie. ,vol. 91, pp. 724- 731 ,(1987) , 10.1002/BBPC.19870910707
Hua-Jin Zhai, Lai-Sheng Wang, Probing the electronic properties of dichromium oxide clusters Cr2On- (n=1-7) using photoelectron spectroscopy. Journal of Chemical Physics. ,vol. 125, pp. 164315- 164315 ,(2006) , 10.1063/1.2360531
C.‐X. Su, P. B. Armentrout, Collision‐induced dissociation of Cr+n (n=2–21) with Xe: Bond energies, dissociation pathways, and structures Journal of Chemical Physics. ,vol. 99, pp. 6506- 6516 ,(1993) , 10.1063/1.465842
Chul-Ho Lee, Lian Liu, Christopher Bejger, Ari Turkiewicz, Tatsuo Goko, Carlos J. Arguello, Benjamin A. Frandsen, Sky C. Cheung, Teresa Medina, Timothy J. S. Munsie, Robert D’Ortenzio, Graeme M. Luke, Tiglet Besara, Roger A. Lalancette, Theo Siegrist, Peter W. Stephens, Andrew C. Crowther, Louis E. Brus, Yutaka Matsuo, Eiichi Nakamura, Yasutomo J. Uemura, Philip Kim, Colin Nuckolls, Michael L. Steigerwald, Xavier Roy, Ferromagnetic Ordering in Superatomic Solids Journal of the American Chemical Society. ,vol. 136, pp. 16926- 16931 ,(2014) , 10.1021/JA5098622
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Chen-Xing Su, David A. Hales, P.B. Armentrout, The bond energies of Cr2 and Cr+2 Chemical Physics Letters. ,vol. 201, pp. 199- 204 ,(1993) , 10.1016/0009-2614(93)85056-T
J. Ulises Reveles, Peneé A. Clayborne, Arthur C. Reber, Shiv N. Khanna, Kalpataru Pradhan, Prasenjit Sen, Mark R. Pederson, Designer magnetic superatoms Nature Chemistry. ,vol. 1, pp. 310- 315 ,(2009) , 10.1038/NCHEM.249
B. Delley, A. J. Freeman, D. E. Ellis, Metal-metal bonding in Cr-Cr and Mo-Mo dimers: Another success of local spin-density theory Physical Review Letters. ,vol. 50, pp. 488- 491 ,(1983) , 10.1103/PHYSREVLETT.50.488