Quantum molecular descriptors and adsorption properties of SCN 2 on (6,0), (7,0), (8,0), and Ga-doped (6,0) zigzag single-walled boron nitride nanotubes: A computational study

Monatshefte fur Chemie

Volumn 143, Issue 8, 2012, Pages 1115-1121

  Baei, Mohammad T ^a   Moradi, Ali Varasteh ^b  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

Adsorption; Binding energy; Boron nitride nanotubes; DFT; Quantum molecular descriptors

Indexed keywords

EID: 84864545367     PISSN: 00269247     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00706-011-0703-3     Document Type: Article

References (26)

1. Ijima S (1991) Nature 354:56
2. Derycke V, Martel R, Appenzeller J, Avouris P (2002) Appl Phys Lett 80:2773
3. Liu C, Fan YY, Liu M, Cong HT, Cheng HM, Dresselhaus MS (1999) Science 286:1127
4. Zurek B, Autschbach J (2004) J Am Chem Soc 126:13079
5. Nojeh A, Lakatos GW, Peng S, Cho K, Pease RFW (2003) Nano Lett 3:1187
6. Baei MT, Soltani AR, Moradi AV, Tazikeh Lemeski E (2011) Comput Theoret Chem 970:30
7. Baei MT (2011) Monatsh Chem. doi:10.1007/s00706-011-0674-4
8. Moradian R, Azadi S, Vasheghani Farahani S (2008) Phys Lett A 372:6935
9. Qian Z, Hou S, Zhang J, Li R, Shen Z, Zhao X, Xue Z (2005) Physica E 30:81
10. Baei MT, Sayyed Alang SZ, Moradi AV, Torabi P (2011) J Mol Model. doi:10.1007/s00894-011-1130-4
11. Baei MT, Moradi AV, Torabi P, Moghimi M (2011) Monatsh Chem 142:1097
12. Wu Q, Hu Z, Liu C, Wang X, Chen Y (2005) J Phys Chem B109:19719
13. Roy S, Springborg M (2009) J Phys Chem C 113:81
14. Zhang SL (2001) Phys Lett A 285:207
15. Wang P, Orimo S, Matsusima T, Fujii H, Majer G (2002) Appl Phys Lett 80:318
16. Ma R, Bando Y, Zhu H, Sato T, Xu C, Wu D (2002) J Am Chem Soc 124:7672
17. Fitzgerald M, Bowie JH (2004) J Phys Chem A 108:3668
18. Bierbaum VM, Grabowski JJ, DePuy CH (1984) J Phys Chem 88:1389
19. Smith D, Spanel P (1995) Mass Spectrom Rev 14:255
20. Baei MT, Soltani AR, Torabi P, Moradi AV (2011) Monatsh Chem 142:979
21. Chattaraj PK, Sarkar U, Roy DR (2006) Chem Rev 106:2065
22. Hazarika KK, Baruah NC, Deka RC (2009) Struct Chem 20:1079
23. Parr RG, Szentpaly L, Liu S (1999) J Am Chem Soc 121:1922
24. Baei MT, Sayyed-Alangi SZ, Soltani A, Bahari M, Masoodi A (2011) Monatsh Chem 142:1
25. Tournus F, Charlier JC (2005) Phys Rev B 71:165421
26. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challa-combe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (2003) Gaussian 03, rev. B03. Gaussian, Pittsburgh