Pressure-induced solid carbonates from molecular CO2 by computer simulation

Science

Volumn 284, Issue 5415, 1999, Pages 788-790

  Serra, S ^a,b   Cavazzoni, C ^a,b   Chiarotti, G L ^a,b   Scandolo, S ^a,b   Tosatti, E ^a,b,c  

^a SISSA   (Italy)

^b INFM   (Italy)

^c ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; CARBONIC ACID DERIVATIVE; SILICON; SILICON DIOXIDE;

COMPUTER SIMULATION; CONFORMATIONAL TRANSITION; MOLECULAR DYNAMICS; MOLECULAR STABILITY; PRIORITY JOURNAL; REVIEW; THERMODYNAMICS;

EID: 0033617525     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.284.5415.788     Document Type: Review

References (29)

1. C. A. English and J. A. Venables, Proc. R. Soc. London Ser. A. 340, 57 (1974).
2. B. Kuchta and R. D. Etters, Phys. Rev. B 38, 6265 (1988).
3. D. A. Dows and V. Schettino, J. Chem. Phys. 58, 5009 (1973).
4. H. Olijnyk et al., ibid. 88, 4204 (1988).
5. K. Aoki et al., Science 263, 356 (1994).
6. F. Gygi, Comput. Mater. Sci. 10, 63 (1998).
7. R. Lu and A. M. Hofmeister, Phys. Rev. B 52, 3985 (1995).
8. H. Olijnyk and A. P. Jephcoat, ibid. 57, 879 (1998).
9. L. Liu, Earth Planet. Sci. Lett. 71, 104 (1984).
10. P. Focher et al., Europhys. Lett. 36, 345 (1994).
11. S. Scandolo et al., Phys. Rev. Lett. 74, 4015 (1995); M. Bernasconi et al., ibid. 78, 2008 (1997); J. Kohanoff et al., ibid., p. 2783; F. Ancilotto et al., Science 275, 1288 (1997); S. Serra et al., Phys. Rev. Lett. 80, 5160 (1998); C. Cavazzoni et al., Science 283, 44 (1999).
12. S. Scandolo et al., Phys. Rev. Lett. 74, 4015 (1995); M. Bernasconi et al., ibid. 78, 2008 (1997); J. Kohanoff et al., ibid., p. 2783; F. Ancilotto et al., Science 275, 1288 (1997); S. Serra et al., Phys. Rev. Lett. 80, 5160 (1998); C. Cavazzoni et al., Science 283, 44 (1999).
13. S. Scandolo et al., Phys. Rev. Lett. 74, 4015 (1995); M. Bernasconi et al., ibid. 78, 2008 (1997); J. Kohanoff et al., ibid., p. 2783; F. Ancilotto et al., Science 275, 1288 (1997); S. Serra et al., Phys. Rev. Lett. 80, 5160 (1998); C. Cavazzoni et al., Science 283, 44 (1999).
14. S. Scandolo et al., Phys. Rev. Lett. 74, 4015 (1995); M. Bernasconi et al., ibid. 78, 2008 (1997); J. Kohanoff et al., ibid., p. 2783; F. Ancilotto et al., Science 275, 1288 (1997); S. Serra et al., Phys. Rev. Lett. 80, 5160 (1998); C. Cavazzoni et al., Science 283, 44 (1999).
15. S. Scandolo et al., Phys. Rev. Lett. 74, 4015 (1995); M. Bernasconi et al., ibid. 78, 2008 (1997); J. Kohanoff et al., ibid., p. 2783; F. Ancilotto et al., Science 275, 1288 (1997); S. Serra et al., Phys. Rev. Lett. 80, 5160 (1998); C. Cavazzoni et al., Science 283, 44 (1999).
16. S. Scandolo et al., Phys. Rev. Lett. 74, 4015 (1995); M. Bernasconi et al., ibid. 78, 2008 (1997); J. Kohanoff et al., ibid., p. 2783; F. Ancilotto et al., Science 275, 1288 (1997); S. Serra et al., Phys. Rev. Lett. 80, 5160 (1998); C. Cavazzoni et al., Science 283, 44 (1999).
17. S. Bernard et al., Phys. Rev. Lett. 81, 2092 (1998).
18. A. D. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee, W. Yang, R. G. Parr, ibid. B 37, 785 (1988).
19. A. D. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee, W. Yang, R. G. Parr, ibid. B 37, 785 (1988).
20. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
21. N. Trouiller and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
22. S. Nosé, Mol. Phys. 52, 255 (1984).
23. In this structure carbon is fourfold coordinated to oxygen, oxygen twofold coordinated to carbon, and the C-O-C bending angle is 109°.
24. 2.
25. D. Vanderbilt, available at xxx.lanl.gov/abs/condmat/9903137.
26. Y. R. Shen, The Principles of Nonlinear Optics (Wiley, New York, 1984).
27. R. C. Miller, Appl. Phys. Lett. 5, 17 (1964); Y. R. Shen, in (20), p. 37.
28. V. Iota, C. S. Yoo, H. Cynn, Science 283, 1510 (1999).
29. We acknowledge partial support from INFM and MURST.