Abstract
Clathrates are superhard cagelike structures with sp3 bonding that have been up to now synthesized for silicon. There is however some evidence of a carbon based counterpart in meteorites. If realized, carbon clathrates could on the one hand provide a material harder than diamond and on the other hand offer the possibility for selective doping and superconducting properties by intercalation. In this chapter all these aspects are thoroughly discussed by means of ab initio calculations based on density functional theory.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Powell HM (1948) J Chem Soc 1:61
Pauling L, Marsh RE (1952) Proc Natl Acad Sci 36:112
Davy H (1811) Philos Trans R Soc Lond 101:30
Faraday M (1823) Quart J Sci Lit Arts 15:71
Sloan ED Jr (1998) Clathrate hydrates of natural gases, 2nd edn. Marcel Dekker, New York
Dickens GR, Paull CK, Wallace P (1997) Nature 385:426428
Cros C, Pouchard M, Hagenmuller P (1965) C R Acad Sci 260:4764
Kasper JS, Hagenmuller P, Pouchard M, Cros C (1965) Science 150:1713
McMillan PF (2002) Nat Mater 1:19
Kaczmarski M, Bedoya-Martinez ON, HernĂ¡ndez ER (2005) Phys Rev Lett 94:095701
Benedek G, Bernasconi M, Gambirasio A (2003) Phys Stat Sol (b) 237:296
Wells AF (1977) Three-dimensional nets and polyhedra. Wiley, New York
Williams R (1979) The geometrical foundation of natural structure. Dover, New York
Benedek G, Colombo L (1996) Mater Sci Forum 232:247
Benedek G, Colombo L, Gaito S, Serra S (1997) In: Paoletti A, Tucciarone A (eds) The physics of diamond. IOS Press, Amsterdam, pp 575–598
Benedek G, Bernasconi M, Donadio D, Colombo L (2001) In: Benedek G, Milani P, Ralchenko VG (eds) Nanostructured carbon for advanced applications. Kluver, Dordrecht p 89
Alexandrov PS (1998) Combinatorial topology. Dover, New York
Ceulemans A, Fowler PW (1991) Nature 353:52
Benedek G, Galvani E, Sanguinetti S, Serra S (1995) Chem Phys Lett 244:339
Breza J, Kadlecikova M, Vojs M, Michalka M, Vesely M, DaniÅ› T (2004) Microelectr J 35:709
Narayan J, Srivatsa AR, Peters M, Yokota S, Ravi Al KV (1988) Phys Lett 53:1823
Shevchenko V Ya, Madison AE (2006) Glass Phys Chem 32:118
Enyashin AN Ivanovskii AL (2007) Phys Sol St 49:392 [Russian original: (2007) Fiz Tverd Tela 49:378]
Pokropinny VV, Ivanovskii AL (2008) Rus Chem Rev 77:837
Hu S, Sun J, Du X, Tian F, Jiang L (2008) Diamond Rel Mater 17:142
Raty J-Y, Galli G, Bostedt C, van Buuren TW, Terminello LJ (2003) Phys Rev Lett 90:037401
Strong RT, Pickard CJ, Milman V, Thimm G, Winkler B (2004) Phys Rev B 70:045101
Aste T, Weaire D (1996) The pursuit of perfect packing. IoPP
Kelvin L (Sir William Thomson) (1887) Phil Mag 24:503
Weaire D, Phelan R (1994) Phil Mag Lett 69:107
Weaire D, Hutzler S (2001) The physics of foams. Oxford University Press; see also the review by de Gennes P-G (2001) Phys Today 54:54
Grason GM (2006) Phys Reports 433:1
Nester R, Vogel K, Blöchl PE (1993) Angew Chem 32:701
Adams GB, O’Keefe M, Demkov AA, Sankey OF, Huang Y (1994) Phys Rev B 49:8048
Saito S, Oshiyama A (1995) Phys Rev B 51:2628
Galvani E, Onida G, Serra S, Benedek G (1996) Phys Rev Lett 77:3573
Bernasconi M, Gaito S, Benedek G (2000) Phys Rev B 61:12689
Tersoff J (1988) Phys Rev B 37:6991; (1989) Phys Rev Lett 61:2879
Eklund PC, Rao AM (1999) Fullerene polymers and fullerene polymer composites. Springer, Berlin
Marques L, Mezouar M, Hodeau J-L, Nunez-Regueiro M, Serebryanaya NR, Ivdenko VA, Blank VD, Dubitsky GA (1999) Science 203:1720
Yamanaka S, Kubo A, Inumaru K, Kini NS, Inoue T, Irifune T (2006) Phys Rev Lett 96:76602
Chernotatonskii LA, Serebryanaya NR, Marvrin BN (2000) Chem Phys Lett 316:199
Blank VD, Buga SG, Dubistky GA, Serebryanaya NR, Popov MY, Sundqvist B (1998) Carbon 36:319
Okada S, Saito S, Oshiyama A (1999) Phys Rev Lett 83:1986
Berber S, Osawa E, TomĂ¡nek D (2004) Phys Rev B 70:85417
Burgos E, Halac E, Weht R, Bonadeo H, Artacho E, OrdejĂ³n P (2000) Phys Rev Lett 85:2328
Zipoli F, Bernasconi M (2008) Phys Rev B 77:115432
Yang J, Tse JS, Tao Y, Iitaka T (2007) Angew Chem Int Ed 46:6275
Yang J, Tse JS, Tao Y, Iitaka T (2007) J Chem Phys 127:134906
Yamagami Y, Saito S (2009) Phys Rev B 79:045425
El Goresy A et al (2003) C R Geosci 335
Blank VD et al (1994) Phys Lett A 188:281
Brazhkin VV et al (1995) JETP Lett 62:350
NĂºnez-Regueiro M et al (1995) Phys Rev Lett 74:278
Blank VD et al (1995) Phys Lett A 205:208; Blank VD et al (1998) Diamond Related Mater 7:427
Liu AY, Cohen ML (1989) Science 245:841; Cohen ML (1985) Phys Rev B 32:7988
Teter DM (1998) MRS Bull 23:22
Gao F et al (2003) Phys Rev Lett 91:015502
Chacham H, Kleinman L (2000) Phys Rev Lett 85:4904
Telling RH, Pickard CJ, Payne MC, Field JE (2000) Phys Rev Lett 84:5160
Roundy D, Cohen ML (2001) Phys Rev B 64:212103
Frenkel J (1926) Z Phys 37:572; Kelly A, MacMillan NH (1986) Strong solids. Clarendon, Oxford
Gogotsi YG, Kailer A, Nickel KG (1999) Nature (London) 401:663
Blase X, Gillet P, San Miguel A, MĂ©linon P (2004) Phys Rev Lett 92:215505
Perottoni CA, da Jornada AH (2002) Phys Rev B 65:224208
Brazhkin VV, Lyapin AG, Popova SV (1998) J Appl Phys 84:219; Brazhkin VV, Lyapin AG, Hemley RJ (2002) Phil Mag A 82:231
Takashi H, Kaichi S, Michihiro K, Ryuichiro O (2005) Jpn J Appl Phys 44:3141-3146
Gryko J, McMillan PF, Marzke RF, Ramachandran GK, Patton D, Deb SK, Sankey OF (2000) Phys Rev B 62:R7707
Smelyanski VI, Tse JS (1997) Chem Phys Lett 264:459
Moriguchi K, Munetoh S, Shintani A (2000) Phys Rev B 62:7138
Blase X (2003) Phys Rev B 67:035211
Mélinon P, Kéghélian P, Blase X, Le Brusc J, Perez A, Reny E, Cros C, Pouchard M (1998) Phys Rev B 58:12590
Zhang SB, Wei S-H, Zunger A (2000) Phys Rev Lett 84:1232
Kawaji H, Horie H-O, Yamanaka S, Ishikawa M (1995) Phys Rev Lett 74:1427
Bobev S, Sevov SC (2000) J Solid State Chem 92:153
San Miguel A, Toulemonde P (2005) High Press Res 25:159
Reny E, Yamanaka S, Cros C, Pouchard M (2000) Chem Commun 2505–2506
Imai M, Nishida K, Kimura T, Yamada K (2002) J Alloy Compd 335:270
Herrmann RFW, Tanigaki K, Kuroshima S, Suematsu H (1998) Chem Phys Lett 283:29
Jaussaud N et al (2005) Inorg Chem 44:2210-2214
San-Miguel A et al (1999) Phys Rev Lett 83:5290
Ramachandran GK et al (2000) J Phys Condens Matter 12:4013
McMahon MI, Nelmes RJ (1993) Phys Rev B 47:8337; McMahon MI, Nelmes RJ, Wright NG, Allan DR (1994) Phys Rev B 50:739; Hu JZ, Merkle LD, Menoni CS, Spain IL (1986) Phys Rev B 34:4679
san Miguel A et al (2002) Phys Rev B 65:054109
Tse JS et al (2002) Phys Rev Lett 89:195507
Kume T et al (2003) Phys Rev Lett 90:155503
Machon D et al (2009) Phys Rev B 79:184101
Connétable D, Timoshevskii V, Artacho E, Blase X (2001) Phys Rev Lett 87:206405
Slack GA (1995) In: Rowe DM (ed) CRC handbook of thermoelectrics. CRC Press, Boca Raton, FL, p 401
Tse JS et al (2000) Phys Rev Lett 85:114
Nolas GS et al (1998) Appl Phys Lett 73:178
Slack G et al (1999) Phys Rev Lett 82:779
Sales BC, Chakoumakos BC, Jin R et al. (2001) Phys Rev B 63:245113
Dong JJ, Sankey OF, Myles CW (2001) Phys Rev Lett 86:2361
Christensen M et al. (2008) Nat Mater 7:811
Martin J et al (2006) J Appl Phys 99:044903; Nenghabi EN, Myles CW (2008) Phys Rev B 77:205203
Mott NF (1974) Metal-insulator transitions. Taylor and Francis, London
Connétable D, Timoshevskii V, Masenelli B, Beille J, Marcus J, Barbara B, Saitta AM, Rignanese G-M, Mélinon P, Yamanaka S, Blase X (2003) Phys Rev Lett 91:247001
Nesladek M (2005) Semicond Sci Technol 20:R19-R27
Collins AT (1993) In: Davies G (ed) Properties and growth of diamond. INSPEC, the Institution of Electrical Engineers, London, p 263
Fujimori N et al (1990) Mat Res Soc Symp Proc 162:23; Alexenko AE, Spitsyn BV (1992) Diamond Relat Mater 1:705; Koizumi S et al (1997) Appl Phys Lett 71:1065; Saito T et al. (1998) Jpn J Appl Phys Part 2, 37:L543; NeslĂ¡dek N et al (1999) Phys Rev B 59:14852
Sakaguchi I et al (1999) Phys Rev B 60:2139
Fox BA et al (1995) Diamond Relat Mater 4:622; Yamanaka S et al (1998) Jpn J Appl Phys Part 2 37:L1129
Rey N, Munoz A, Rodriguez-Hernandez P, San-Miguel A (2008) J Phys Condes Matter 61:215218
Spagnolatti I, Bernasconi M, Benedek G (2003) Eur Phys J B 34:63
Zipoli F, Bernasconi M, Benedek G (2006) Phys Rev B 74:205408
Ekimov EA, Sidorov VA, Bauer ED, Melńik NN, Curro NJ, Thompson JD, Stishov SM (2004) Nature 428:542
Boeri L, Kortus J, Andersen OK (2004) Phys Rev Lett 93:237002
Lee K-W, Pickett WE (2004) Phys Rev Lett 93:237003
Lee K-W, Pickett WE (2006) Phys Rev B 73:75105
Yokoya T, Nakamura T, Matsushita T, Muro T, Takano Y, Nagao M, Takenouchi T, Kawarada H, Oguchi T (2005) Nature 438:647
Bustarret E et al (2006) Nature 444:465468
Ren ZA et al (2007) J Phys Soc Jap 76:103710
Blase X, Bustarret E, Chapelier C, Marcenat C (2009) Nat Mat 8:375
Cohen ML (1964) Phys Rev 134:A511-A521; ibid (1964) Rev Mod Phys 36:240243
Schooley JF, Hosler WR, Cohen ML (1964) Phys Rev Lett 12:474475; Schooley JF et al. (1965) Phys Rev Lett 14:305307
Hein RA, Gibson JW, Mazelsky R, Miller RC, Hulm JK (1964) Phys Rev Lett 12:320322
Solozhenko VL, Dubrovinskaia NA, Dubrovinsky LS (2004) Appl Phys Lett 85:1508-1510; Dubitskiy GA et al (2005) JETP Lett 81:260263
Solozhenko VL et al (2009) Phys Rev Lett 102:015506
Calandra M, Mauri F (2008) Phys Rev Lett 101:016401
Khan FS, Allen PB (1984) Phys Rev B 29:3341; Resta R (1991) Phys Rev B 44:11035
Liu AY, Mazin II (2007) Phys Rev B 75:064510; Calandra M, Kolmogorov AN, Curtarolo S (2007) Phys Rev B 75:144506
Ribeiro FJ, Cohen ML (2004) Phys Rev B 69:212507
Rosner H, Kitaigorodsky A, Pickett WE (2002) Phys Rev Lett 88:127001
Yokoya T et al (2001) Phys Rev B 64:172504
Tanigaki K, Shimizu T, Itoh KM, Teraoka J, Moritomo Y, Yamanaka S (2003) Nat Mater 2:653
Connétable D et al (2003) Phys Rev Let 91:247001
Carbotte JP (1990) Rev Mod Phys 62:10271157
Lortz R et al (2008) Phys Rev B 77:224507
Toulemonde P et al (2005) Phys Rev B 71:094504
Tse J et al (2005) Phys Rev B 72:155441
Hebard AF, Rosseinsky MJ, Haddon RC, Murphy DW, Glarum SH, Palstra TTM, Ramirez AP, Kortan AR (1991) Nature 350:600
Gunnarsson O (1997) Rev Mod Phys 69:575
SchlĂ¼ter M, Lannoo M, Needels M, Baraff GA, TomĂ¡nek D (1992) Phys Rev Lett 68:526
Coté M, Grossman JC, Cohen ML, Louie SG, Phys Rev Lett 81:697 (1998); Grossman JC, Louie SG, Cohen ML (1999) Phys Rev B 60:R6941
Devos A, Lannoo M (1998) Phys Rev B 58:8236
Adams GB, Sankey OF, Page JB, O’Keeffe M (1993) Chem Phys 176:61
Breda N, Broglia RA, ColĂ² G, Onida G, Provasi D, Vigezzi E (2000) Phys Rev B 62:130
Spagnolatti I, Bernasconi M, Benedek G (2002) Europhys Lett 59:572
Romero NA, Kim J, Martin RM (2007) Phys Rev B 76:205405
Piskoti C, Yarger J, Zettl A (1998) Nature 393:711
Iqbal Z, Zhang Y, Grebel H, Vijayalakshmi S, Lahamer A, Benedek G, Bernasconi M, Cariboni J, Spagnolatti I, Sharma R, Owens FJ, Kozlov ME, Rao KV, Muhammed M (2003) Eur Phys JB 31:509
Wang ZX, Ke XZ, Zhu ZY, Zhu FY, Ruan ML, Chen H, Huang RB, Zheng LS (2001) Phys Lett A 280:351
SpanĂ² E, Bernasconi M, Kopnin E (2005) Phys Rev B 72:14530
Baroni S, de Gironcoli S, Dal Corso A, Giannozzi P (2001) Rev Mod Phys 73:515
Allen PB, Mitrović B (1982) Solid State Phys 37:1
Yamanaka S, Kubo A, Kini NS, Inumaru K (2006) Phys B 389:59
Guloy AM, Ramlau R, Tang Z, Schnelle W, Baitinger M, Grin Y (2006) Nature 443:320
Acknowledgements
X.B. is indebted to D. Connétable, E. Bourgeois and V. Timoshevskii, for important contributions to part of the work presented in this chapter. G.B and M.B gratefully acknowledge the contributions to the work presented here by J. Cariboni, L. Colombo, E. Galvani, S. Gaito, A. Gambirasio, G. Onida, S. Sanguinetti, S. Serra, I. Spagnolatti and F. Zipoli. One of us (GB) acknowledges the support of the Ikerbasque Foundation (project ABSIDES).
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2010 Springer Netherlands
About this chapter
Cite this chapter
Blase, X., Benedek, G., Bernasconi, M. (2010). Structural, Mechanical, and Superconducting Properties of Clathrates. In: Colombo, L., Fasolino, A. (eds) Computer-Based Modeling of Novel Carbon Systems and Their Properties. Carbon Materials: Chemistry and Physics, vol 3. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9718-8_6
Download citation
DOI: https://doi.org/10.1007/978-1-4020-9718-8_6
Published:
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-9717-1
Online ISBN: 978-1-4020-9718-8
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)