Abstract
The structures and energies of neutral and charged arsenic sulfides As n S(−1,0,+1) (n = 1–7) were systematically investigated using the G3 method. The bonding properties and the stabilities of As n S and their ions were discussed. The adiabatic electron affinities (AEAs) and adiabatic ionization potentials (AIPs) were presented. The ground-state structures of As n S can be considered as the lowest-energy structure of neutral As n+1 by replacing an As atom with a S atom, that is, “substitutional structure”, in which the feature of sulfur bonding is edge-bridging. The ground-state structures of As n S+ tend to be derived from the lowest-energy structure of cation As n + by attaching to a S atom, that is, “attaching structure”, in which the sulfur can be three-fold coordinated. There is no rule to be found for the ground-state structure of anion As n S−, in which the sulfur can be a terminal atom. There are odd-even alternations in both AEAs and AIPs as a function of size of As n S. The dissociation energies of S, S−, and/or S+ from neutral As n S and their ions were calculated to examine their stabilities.
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Alcamí M, Mó O, Yáňez M (1998) J Chem Phys 108:8957–8963
Zhao Y, Xu W, Li Q, Xie Y, Schaefer HF (2004) J Comput Chem 25:907–920
Liang G, Wu Q, Yang J (2011) J Phys Chem A 115:8302–8309
Lippa TP, Xu S-J, Lyapustina A, Nilles JM, Bowen KH (1998) J Chem Phys 109:10727–10731
Zhai H-J, Wang L-S, Kuznetsov AE, Boldyrev AI (2002) J Phys Chem A 106:5600–5606
Walter CW, Gibson ND, Field RL, Snedden AP, Shapiro JZ, Janczak CM, Hanstorp D (2009) Phys Rev A 80:014501-1–014501-4
Guo L (2007) J Mater Sci 42:9154–9162
Zhao J, Zhou X, Chen X, Wang J, Jellinek (2006) J Phys Rev B 73:115418-1–115418-10
Bai X, Zhang Q, Gao A, Yang J (2013) Comput Theor Chem 1009:94–102
Dilda PJ, Hogg P (2007) Cancer Treat Rev 33:542–564
Bai X, Zhang Q, Yang J, Ning H (2012) J Phys Chem A 116:9382–9390
Chandra V, Park J, Chun Y, Lee JW, Hwang I-C, Kim KS (2010) ACS Nano 4:3979–3986
Pollzzotto ML, Kocar BD, Benner SG, Sampson M, Fendorf S (2008) Nature 454:505–509
Wang LS, Lee YT, Shirley DA, Balasubramanian K, Feng P (1990) J Chem Phys 93:6310–6317
Wang LS, Niu B, Lee YT, Shirley DA, Ghelichkhani E, Grant ER (1990) J Chem Phys 93:6318–6326
Wang LS, Niu B, Lee YT, Shirley DA, Ghelichkhani E, Grant ER (1990) J Chem Phys 93:6327–6333
Bosworth YM, Clark JH, Rippon DM (1973) J Mol Spectrosc 46:240–255
Morino Y, Ukaji T, Ito T (1966) Bull Chem Soc Jpn 39:64–71
Warren DS, Gimarc BM, Zhao M (1994) Inorg Chem 33:710–715
Ballone P, Jones RO (1994) J Chem Phys 100:4941–4946
Ramírez-Galicia G, Peña-Méndez EM, Pangavhane SD, Alberti M, Havel J (2010) Polyhedron 29:1567–1574
Naumov P, Makreski P, Jovanovski G (2007) Inorg Chem 46: 10624–10631
Holomb R, Veres M, Mitsa V (2009) J Optoelectron Adv Mater 11:917–923
Banerjee A, Jensen JO, Jensen JL (2003) J Mol Struct (Theochem) 626:63–75
Špalt Z, Alberti M, Peña-Méndez E, Havel J (2005) Polyhedron 24:1417–1424
Pangavhane SD, Houška J, Wágner T, Pavlišta M, Janča J, Havel J (2010) Rapid Commun Mass Spectrom 24: 95–102
Neilson JR, Kovalskiy A, Vlček M, Jain H, Miller F (2007) J Nano-Cryst Solid 353:1427–1430
Nguyen VQ, Sanghera JS, Cole B, Pureza P, Kung FH, Aggarwal ID (2002) J Am Ceram Soc 85:2056–2058
Bonazzi P, Menchetti S, Pratesi G, Muniz-Miranda M, Sbrana G (1996) Am Mineral 81:874–880
Naumov P, Makreski P, Petruševski G, Runčevski T, Jovanovski G (2010) J Am Chem Soc 132:11398–11401
Billes F, Mitsa V, Fejes I, Mateleshko N, Fejsa I (1999) J Mol Struct 513:109–115
Muniz-Miranda M, Sbrana G, Bonazzi P, Menchetti S, Pratesi G (1996) Spectrochim Acta A 52:1391–1401
Pagliai M, Bonazzi P, Bindi L, Muniz-Miranda M, Cardini G (2011) J Phys Chem A 115:4558–4562
Lau KH, Brittaln RD, Hlldenbrand DL (1982) J Phys Chem 86:4429–4432
Brunetti B, Piacente V, Scardala P (2007) J Chem Eng Data 52:1343–1346
Munir ZA, Street GB, Winters HF (1971) J Chem Phys 55:4520–4527
Babić D, Rabii S (1988) Phys Rev B 38:10490–10498
Babić D, Rabii S, Bernholc J (1989) Phys Rev B 39:10831–10838
Curtiss LA, Raghavachari K, Redfern PC, Rassolov V, Pople JA (1998) J Chem Phys 109:7764–7776
Curtiss LA, Redfern PC, Rassolov V, Kedziora G, Pople JA (2001) J Chem Phys 114:9287–9295
Hao D, Liu J, Yang J (2008) J Phys Chem A 112:10113–10119
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA et al (2010) Gaussian 09 revision C.01. Gaussian Inc, Wallingford
Shimauchi M (1971) Can J Phys 49:1249–1254
Gao A, Li G, Chang Y, Chen H, Li Q (2010) J Mol Struct (Theochem) 961:88–96
Beutel M, Setzer KD, Shestakov O, Fink EH (1996) J Mol Spectrosc 178:165–171
Xu W, Li G, Yu G, Zhao Y, Li Q (2003) J Phys Chem A 107:258–266
Mok DKW, Lee EPF, Chau F, Dyke JM (2011) Phys Chem Chem Phys 13:9540–9553
Shimauchi M, Karasawa S (1975) Can J Phys 53:831–840
Lee HM, Ge M, Sahu BR, Tarakeshwar P, Kim KS (2003) J Phys Chem B 107:9994–10005
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This work has been supported by the Inner Mongolia Talent Foundation from the Inner Mongolia Department of Human Resources and Social Security, and by the Grant (No, 21263010) from the National Natural Science Foundation of China.
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Yang, J., Kang, Y., Wang, X. et al. Probing the electronic structures and properties of neutral and charged arsenic sulfides (As n S(−1,0,+1), n = 1–7) using Gaussian-3 theory. J Mol Model 19, 5199–5211 (2013). https://doi.org/10.1007/s00894-013-2017-3
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DOI: https://doi.org/10.1007/s00894-013-2017-3