Mapping ground-state properties of silicon carbide molecular clusters using quantum mechanical calculations: SimCn and Sim Cn- (m, n ≤ 4)

Computational Materials Science

Volumn 47, Issue 3, 2010, Pages 630-644

  Duan, Xiaofeng ^a   Wei, Jean ^a   Burggraf, Larry ^a   Weeks, David ^a  

^a AIR FORCE INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Anions; Binding energy; Clusters; Electron affinity; Electronic structure; Quantum mechanics; SiC; Vibration frequency

Indexed keywords

3-DIMENSIONAL STRUCTURES; ADIABATIC ELECTRON AFFINITY; ANIONS; C ATOMS; CARBON ATOMS; CARBON RICH; CLUSTER STABILITY; CLUSTER STRUCTURE; GLOBAL MINIMA; GROUND STATE PROPERTIES; GROUND-STATE STRUCTURES; LINEAR CARBON; LINEAR CHAIN; MOLECULAR CLUSTERS; NEUTRAL CLUSTERS; NEUTRAL MOLECULES; PARAMETERIZED; QUANTUM MECHANICS; QUANTUM-MECHANICAL CALCULATION; SILICON ATOMS; SINGLET STATE; STABLE ISOMERS; STRUCTURAL DIFFERENCES; VERTICAL DETACHMENT ENERGIES; VIBRATION FREQUENCY;

ATOMS; BINDING ENERGY; BINDING SITES; ELECTRON AFFINITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FLUORINE CONTAINING POLYMERS; GROUND STATE; ISOMERS; MECHANICAL PROPERTIES; MOLECULES; NEGATIVE IONS; NUCLEAR ENERGY; POTENTIAL ENERGY; QUANTUM THEORY; SILICON; SILICON CARBIDE;

CARBON CLUSTERS;

EID: 72149131725     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2009.09.006     Document Type: Article

References (53)

1. Li G., Burggraf L.W., Shoemaker J.R., Eastwood D., and Stiegman A.E. Appl. Phys. Lett. 76 (2000) 3373
2. Shoemaker J.R., Burggraf L.W., and Gordon M.S. J. Phys. Chem. A 103 (1999) 3245
3. S. Irle, S.R. Shaver, K. Morokuma, Ninth Foresight Conference on Molecular Nanotechnology, Silicon Valley, California, 2001.
4. Tamura H., and Gordon M.S. J. Chem. Phys. 119 (2003) 10318
5. Becke A.D. J. Chem. Phys. 98 (1993) 5648
6. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
7. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
8. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 98 (1993) 1358
9. Dunning Jr. T.H., Peterson K.A., and Wilson A.K. J. Chem. Phys. 114 (2001) 9244
10. Peterson K.A., Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 100 (1994) 7410
11. Gaussian 03 Programs:. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.V., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Gonzales C., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J.L., Head-Gordon M., Replogle E.S., and Pople J.A. Revision A. 7th ed. (2003), Gaussian, Inc., Pittsburgh PA
12. GAMESS, 24MAR07 [R1]. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S.J., Windus M.D.T.L., and Montgomery J.A. J. Computat. Chem. 14 (1993) 1347
13. Bernath P.F., Rogers S.A., O'Brien L.C., Brazier C.R., and McLean A.D. Phys. Rev. Lett. 60 (1988) 197
14. Cernicharo J., Gottlieb C.A., Guéline M., Thaddeus P., and Vrtilek J.M. Astrophys. J. 341 (1989) L25
15. Butenhoff T.J., and Rohlfing E.A. J. Chem. Phys. 97 (1992) 1595
16. Hunsicker S., and Jones R.O. J. Chem. Phys. 105 (1996) 5048
17. Robels J., and Mayorga O. Nanostruct. Mater. 10 (1998) 1317
18. Grev R.S., and Schaefer H.F. J. Chem. Phys. 80 (1984) 3552
19. Michalpoulos D.L., Geusic M.E., Langridge-Smith P.P.R., and Smalley R.E. J. Chem. Phys. 80 (1984) 3556
20. Kenny J.P., Allen W.D., and Schaefer H.F. J. Chem. Phys. 118 (2003) 7353
21. Shepherd R.A., and Graham W.R.M. J. Chem. Phys. 87 (1987) 5116
22. Nakajima A., Taguwa T., Nakao K., Gomei M., Kishi R., Iwata S., and Koya K. J. Chem. Phys. 103 (1995) 2050
23. Withey P.A., and Graham W.R.M. J. Chem. Phys. 96 (1992) 4048
24. Carl Lineberger, private communication.
25. Moazzen-Ahmadi N., and Zerbetto F. Chem. Phys. Lett. 164 (1989) 517
26. Gomei M., Kishi R., Nakajima A., Iwata S., and Kaya K. J. Chem. Phys. 107 (1997) 10051
27. Bertolus M., Brenner V., and Millié P. Eur. Phys. J. D 1 (1998) 197
28. Alberts I.L., Grev R.S., and Scheafer III H.F. J. Chem. Phys. 93 (1990) 5046
29. Rintelman J., and Gordon M.S. J. Chem. Phys. 115 (2001) 1795
30. Weltner Jr. W., and Mcleod Jr. D. J. Chem. Phys. 41 (1964) 235
31. Kafafi Z.H., Hauge R.H., Fredin L., and Margrave J. J. Phys. Chem. 87 (1983) 797
32. Presilla-Márquez J.D., and Graham W.R.M. J. Chem. Phys. 95 (1991) 5612
33. Grev R.S., and Schaefer III H.F. J. Chem. Phys. 82 (1985) 4126
34. Rittby C.M.L. J. Chem. Phys. 95 (1991) 5609
35. Trucks G.W., and Bartlett R.J. J. Mol. Struct.: Theochem 135 (1986) 423
36. Fitzgerald G.B., and Bartlett R. Int. J. Quantum Chem. 38 (1990) 121
37. Lammertsma K., and Güner Q.F. J. Am. Chem. Soc. 110 (1988) 5239
38. Presilla-Márquez J.D., Gay S.C., Rittby C.M.L., and Graham W.R.M. J. Chem. Phys. 102 (1995) 6354
39. Duan X., Burggraf L.W., Weeks D.E., Davico G.E., Schwartz R.L., and Lineberger W.C. J. Chem. Phys. 116 (2002) 3601
40. Froudakis G., Zdetsis A., Mühlhäuser M., Engels B., Flytzanis N., and Peyerimhoff S. J. Chem. Phys. 101 (1994) 6790
41. Presillia-Márquez J.D., Rittby C.M.L., and Graham W.R.M. J. Chem. Phys. 106 (1997) 8367
42. Presillia-Márquez J.D., and Graham W.R.M. J. Chem. Phys. 96 (1992) 6509
43. Rittby C.M.L. J. Chem. Phys. 96 (1992) 6768
44. Froudakis G.E., Mühlhäuser M., and Zdetsis A.D. Chem. Phys. Lett. 233 (1995) 619
45. Presillia-Márquez J.D., Rittby C.M.L., and Graham W.R.M. J. Chem. Phys. 104 (1996) 2818
46. Mühlhäuser M., Froudakis G., Zdetsis A., and Peyerimhoff S. Chem. Phys. Lett. 204 (1993) 617
47. Mühlhäuser M., Froudakis G., Zdetsis A., Engels B., Peyerimhoff S., and Flyzanis N. Zeits. Phys. D32 (1994) 113
48. Gutierrez R., Frauenheim T., Köhler T., and Seifert G. J. Mater. Chem. 6 (1996) 1657
49. Zdetsis D., Froudakis G., Mühlhäuser M., and Froudakis H. J. Chem. Phys. 104 (1995) 2566
50. Bertolus M., Finocchi F., and Mille P. J. Chem. Phys. 120 (2004) 4333
51. Yadav P.S., Yadav R.K., Agrawal S., and Agrawal B.K. Physica E 33 (2006) 249
52. Bader R.F.W. Atoms in Molecules: A Quantum Theory (The International Series of Monographs on Chemistry, No 22) (1994), Oxford University Press
53. Pauling L. The Nature of the Chemical Bond. 3rd ed. (1960), Cornell University Press (Chapter 7)