Probing the electronic structures and properties of neutral and charged arsenic sulfides [As n S 2 (−1,0,+1) , n = 1–6] with Gaussian-3 theory
作者： Liyuan Hou , Jucai Yang , Hongmei Ning
DOI: 10.1007/S00894-014-2443-X
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摘要: The structures and energies of neutral charged arsenic sulfides As n S2 (−1,0,+1) (n = 1–6) were investigated systematically by means the Gaussian-3 (G3) scheme. ground-state these species are presented. S2 can be viewed as lowest-energy structure n+1S replacing an As atom with a S atom. To more precise, n+2 two atoms atoms, in which feature sulfur bonding is edge-bridging. No rule could found for ground state − +. In −, either edge-bridging or terminal atom, AsnS2 + analogous to S2. potential energy surfaces As4S2 its very flat. So co-existence many isomers possible. reliable adiabatic electron affinities (AEAs) ionization potentials (AIPs) estimated. There odd-even alternations both AEAs AIPs function size dissociation (DEs) [and/or ion S(−/+)] from clusters their ions calculated used reveal relative stability.
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sci-hub.se 参考文章(52)
T. P. Lippa, S.-J. Xu, S. A. Lyapustina, J. M. Nilles, K. H. Bowen, Photoelectron spectroscopy of As−, As2−, As3−, As4−, and As5− Journal of Chemical Physics. ,vol. 109, pp. 10727- 10731 ,(1998) , 10.1063/1.477771
R. D. Brittain, K. H. Lau, D. L. Hildenbrand, The Vaporization of Realgar, As4 S 4 Journal of The Electrochemical Society. ,vol. 130, pp. 1206- 1210 ,(1983) , 10.1149/1.2119918
Lubomír Prokeš, Eladia María Peña-Méndez, José Elias Conde, Nagender Reddy Panyala, Milan Alberti, Josef Havel, Laser ablation synthesis of new gold arsenides using nano-gold and arsenic as precursors. Laser desorption ionisation time-of-flight mass spectrometry and spectrophotometry Rapid Communications in Mass Spectrometry. ,vol. 28, pp. 577- 586 ,(2014) , 10.1002/RCM.6815
Zbyněk Špalt, Milan Alberti, Eladia Peña-Méndez, Josef Havel, Laser ablation generation of arsenic and arsenic sulfide clusters Polyhedron. ,vol. 24, pp. 1417- 1424 ,(2005) , 10.1016/J.POLY.2005.03.089
M. Muniz-Miranda, G. Sbrana, P. Bonazzi, S. Menchetti, G. Pratesi, Spectroscopic investigation and normal mode analysis of As4S4 polymorphs Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 52, pp. 1391- 1401 ,(1996) , 10.1016/0584-8539(96)01698-4
A. Kovalskiy, J.R. Neilson, A.C. Miller, F.C. Miller, M. Vlcek, H. Jain, Comparative study of electron- and photo-induced structural transformations on the surface of As35S65 amorphous thin films Thin Solid Films. ,vol. 516, pp. 7511- 7518 ,(2008) , 10.1016/J.TSF.2008.04.054
Jucai Yang, Yali Kang, Xi Wang, Xue Bai, Probing the electronic structures and properties of neutral and charged arsenic sulfides [AsnS2(−1,0,+1), n = 1–6] with Gaussian-3 theory Journal of Molecular Modeling. ,vol. 19, pp. 5199- 5211 ,(2013) , 10.1007/S00894-013-2017-3
Jeffrey A. Zimmerman, Stephan B. H. Bach, Clifford H. Watson, John R. Eyler, Ion/molecule reactions of arsenic and phosphorus cluster ions: ionization potentials and novel reaction pathways The Journal of Physical Chemistry. ,vol. 95, pp. 98- 104 ,(1991) , 10.1021/J100154A023
M Alcamı́, O Mó, M Yanez, None, Ab initio and density functional theory calculations on the protonated species of As4 clusters The Journal of Chemical Physics. ,vol. 108, pp. 8957- 8963 ,(1998) , 10.1063/1.476341
M. Janai, P.S. Rudman, A. Mandelbaum, Mass spectrometric analysis of arsenic trisulfide Journal of Non-crystalline Solids. ,vol. 27, pp. 67- 73 ,(1978) , 10.1016/0022-3093(78)90037-6