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Volumn 73, Issue 23, 2006, Pages

Charge-induced effects on the structure and properties of silane and disilane derivatives

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EID: 33845665293     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.235415     Document Type: Article
Times cited : (4)

References (75)
  • 6
    • 0000866684 scopus 로고    scopus 로고
    • JAPIAU 0021-8979 10.1063/1.371982
    • M. A. Childs and A. Gallagher, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.371982 87, 1076 (2000).
    • (2000) J. Appl. Phys. , vol.87 , pp. 1076
    • Childs, M.A.1    Gallagher, A.2
  • 11
    • 0001040588 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.42.6166
    • D. A. Doughty and A. Gallagher, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.42.6166 42, 6166 (1990).
    • (1990) Phys. Rev. a , vol.42 , pp. 6166
    • Doughty, D.A.1    Gallagher, A.2
  • 12
    • 0001356173 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.59.5791
    • A. von Keudell and J. R. Abelson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.5791 59, 5791 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 5791
    • Von Keudell, A.1    Abelson, J.R.2
  • 13
  • 17
    • 0000759999 scopus 로고
    • CMPHC2 0301-0104 10.1016/0301-0104(86)85046-7
    • W. D. Allen and H. F. Schaefer III, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(86)85046-7 108, 243 (1986).
    • (1986) Chem. Phys. , vol.108 , pp. 243
    • Allen, W.D.1    Schaefer III, H.F.2
  • 18
    • 0001221195 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.463422
    • R. S. Grev and H. F. Schaefer III, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463422 97, 7990 (1992).
    • (1992) J. Chem. Phys. , vol.97 , pp. 7990
    • Grev, R.S.1    Schaefer III, H.F.2
  • 19
    • 0001112052 scopus 로고    scopus 로고
    • IJPBEV 0217-9792 10.1142/S0217979298000880
    • G. R. Gupte and R. Prasad, Int. J. Mod. Phys. B IJPBEV 0217-9792 10.1142/S0217979298000880 12, 1607 (1998);
    • (1998) Int. J. Mod. Phys. B , vol.12 , pp. 1607
    • Gupte, G.R.1    Prasad, R.2
  • 20
    • 0000529523 scopus 로고    scopus 로고
    • IJPBEV 0217-9792 10.1142/S021797929800096X
    • G. R. Gupte and R. Prasad, Int. J. Mod. Phys. B IJPBEV 0217-9792 10.1142/S021797929800096X 12, 1737 (1998).
    • (1998) Int. J. Mod. Phys. B , vol.12 , pp. 1737
    • Gupte, G.R.1    Prasad, R.2
  • 22
    • 0034238651 scopus 로고    scopus 로고
    • PLEEE8 1063-651X 10.1103/PhysRevE.62.2690
    • A. Gallagher, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.62.2690 62, 2690 (2000).
    • (2000) Phys. Rev. e , vol.62 , pp. 2690
    • Gallagher, A.1
  • 24
    • 5544227187 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.464554
    • C. Sosa and C. Lee, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464554 98, 8004 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 8004
    • Sosa, C.1    Lee, C.2
  • 25
    • 0000389995 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.458448
    • K. Raghavachari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458448 92, 452 (1990).
    • (1990) J. Chem. Phys. , vol.92 , pp. 452
    • Raghavachari, K.1
  • 26
    • 0001762349 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.461363
    • K. Raghavachari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.461363 95, 7373 (1991).
    • (1991) J. Chem. Phys. , vol.95 , pp. 7373
    • Raghavachari, K.1
  • 27
    • 0000567991 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.462835
    • K. Raghavachari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462835 96, 4440 (1992).
    • (1992) J. Chem. Phys. , vol.96 , pp. 4440
    • Raghavachari, K.1
  • 28
    • 0008524409 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.454147
    • K. Raghavachari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.454147 88, 1688 (1988).
    • (1988) J. Chem. Phys. , vol.88 , pp. 1688
    • Raghavachari, K.1
  • 29
    • 4243606192 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
    • R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985).
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 30
    • 0031123703 scopus 로고    scopus 로고
    • For a review, see, for example, SSCOA4 0038-1098 10.1016/S0038-1098(96) 00723-5
    • For a review, see, for example, M. Parrinello, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(96)00723-5 102, 107 (1997);
    • (1997) Solid State Commun. , vol.102 , pp. 107
    • Parrinello, M.1
  • 32
    • 33845631751 scopus 로고    scopus 로고
    • GAUSSIAN98, Revision A.11.1, M. J. Frisch et al., Gaussian, Inc., Pittsburgh PA
    • GAUSSIAN98, Revision A.11.1,, M. J. Frisch,,, Gaussian, Inc., Pittsburgh PA, 2001.
    • (2001)
  • 33
    • 33845618838 scopus 로고    scopus 로고
    • The computational procedure for our CPMD calculation on SiHm, and Si2 Hm clusters is similar to that of our earlier CPMD calculations done on Sim (m=2-10), and Sim H (m=1-10) clusters (Ref.).
    • The computational procedure for our CPMD calculation on SiHm, and Si2 Hm clusters is similar to that of our earlier CPMD calculations done on Sim (m=2-10), and Sim H (m=1-10) clusters (Ref.).
  • 34
    • 0001644787 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.64.205406
    • D. Balamurugan and R. Prasad, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.205406 64, 205406 (2001).
    • (2001) Phys. Rev. B , vol.64 , pp. 205406
    • Balamurugan, D.1    Prasad, R.2
  • 36
    • 33744691386 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
    • D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566
    • Ceperley, D.M.1    Alder, B.J.2
  • 37
    • 26144450583 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 39
    • 84986439201 scopus 로고
    • JCCHDD 0192-8651 10.1002/jcc.540030212
    • H. B. Schlegel, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540030212 3, 214 (1982);
    • (1982) J. Comput. Chem. , vol.3 , pp. 214
    • Schlegel, H.B.1
  • 40
    • 0003418036 scopus 로고
    • edited by D. R. Yarkony (World Scientific Publishing, Singapore
    • H. B. Schlegel, "Geometry Optimization on Potential Energy Surfaces," in Modern Electronic Structure Theory, edited by, D. R. Yarkony, (World Scientific Publishing, Singapore, 1994).
    • (1994) Modern Electronic Structure Theory
    • Schlegel, H.B.1
  • 44
    • 0347387997 scopus 로고
    • JAPIAU 0021-8979 10.1063/1.336806
    • R. Robertson and A. Gallagher, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.336806 59, 3402 (1986).
    • (1986) J. Appl. Phys. , vol.59 , pp. 3402
    • Robertson, R.1    Gallagher, A.2
  • 45
    • 0001312558 scopus 로고
    • JACSAT 0002-7863 10.1021/ja00281a013
    • M. R. Nimlos and G. B. Ellison, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00281a013 108, 6522 (1986).
    • (1986) J. Am. Chem. Soc. , vol.108 , pp. 6522
    • Nimlos, M.R.1    Ellison, G.B.2
  • 46
    • 2542428643 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.69.033201
    • D. Balamurugan, M. K. Harbola, and R. Prasad, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.69.033201 69, 033201 (2004).
    • (2004) Phys. Rev. a , vol.69 , pp. 033201
    • Balamurugan, D.1    Harbola, M.K.2    Prasad, R.3
  • 48
    • 33845607871 scopus 로고
    • edited by F. Sietz, D. Turnbull, and H. Ehrenreich, Vol. 20 of Solid State Physics, Advances in Research, and Applications (Academic, New York
    • M. D. Sturge in The Jahn-Teller Effect in Solids, edited by, F. Sietz,,, D. Turnbull,, and, H. Ehrenreich,, Vol. 20 of Solid State Physics, Advances in Research, and Applications (Academic, New York, 1967), p. 91.
    • (1967) The Jahn-Teller Effect in Solids , pp. 91
    • Sturge, M.D.1
  • 50
    • 0000662358 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.454807
    • R. F. Frey and E. R. Davidson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.454807 89, 4227 (1988).
    • (1988) J. Chem. Phys. , vol.89 , pp. 4227
    • Frey, R.F.1    Davidson, E.R.2
  • 51
    • 0030606184 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/S0009-2614(96)01152-9
    • F. D. Proft and P. Geerlings, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(96)01152-9 262, 782 (1996).
    • (1996) Chem. Phys. Lett. , vol.262 , pp. 782
    • Proft, F.D.1    Geerlings, P.2
  • 52
    • 0000295388 scopus 로고
    • CMPHC2 0301-0104 10.1016/0301-0104(88)87019-8
    • T. Kudo and S. Nagase, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(88) 87019-8 122, 233 (1988).
    • (1988) Chem. Phys. , vol.122 , pp. 233
    • Kudo, T.1    Nagase, S.2
  • 55
    • 0001386610 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.470137
    • D. W. Boo and Y. T. Lee, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470137 103, 514 (1995).
    • (1995) J. Chem. Phys. , vol.103 , pp. 514
    • Boo, D.W.1    Lee, Y.T.2
  • 56
    • 0033515746 scopus 로고    scopus 로고
    • SCIEAS 0036-8075 10.1126/science.284.5411.59
    • D. Marx and M. Parrinello, Science SCIEAS 0036-8075 10.1126/science.284. 5411.59 284, 59 (1999).
    • (1999) Science , vol.284 , pp. 59
    • Marx, D.1    Parrinello, M.2
  • 57
    • 0030727413 scopus 로고    scopus 로고
    • ACIEAY 0570-0833 10.1002/anie.199720771
    • D. Marx and A. Savin, Angew. Chem., Int. Ed. Engl. ACIEAY 0570-0833 10.1002/anie.199720771 36, 2077 (1997).
    • (1997) Angew. Chem., Int. Ed. Engl. , vol.36 , pp. 2077
    • Marx, D.1    Savin, A.2
  • 58
    • 0004107550 scopus 로고
    • See, for example, Prentice-Hall, Englewood Cliffs, NJ
    • See, for example, I. N. Levine, Quantum Chemistry (Prentice-Hall, Englewood Cliffs, NJ, 1991), pp. 503-506.
    • (1991) Quantum Chemistry , pp. 503-506
    • Levine, I.N.1
  • 59
    • 0000321729 scopus 로고
    • JACSAT 0002-7863 10.1021/ja00325a003
    • J. Robles and L. J. Bartolotti, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00325a003 106, 3723 (1984).
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 3723
    • Robles, J.1    Bartolotti, L.J.2
  • 61
    • 0003998388 scopus 로고    scopus 로고
    • 85th ed., edited by D. R. Lide (CRC, Boca Raton, FL
    • CRC Handbook of Chemistry and Physics, 85th ed., edited by, D. R. Lide, (CRC, Boca Raton, FL, 2004);
    • (2004) CRC Handbook of Chemistry and Physics
  • 62
    • 18844417130 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1897378
    • O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1897378 122, 184107 (2005).
    • (2005) J. Chem. Phys. , vol.122 , pp. 184107
    • Vydrov, O.A.1    Scuseria, G.E.2
  • 64
    • 0000553542 scopus 로고
    • JMOSB4 0022-2860 10.1016/0022-2860(94)07974-9
    • A. M. Coats, D. C. McKean, and D. Steele, J. Mol. Struct. JMOSB4 0022-2860 10.1016/0022-2860(94)07974-9 320, 269 (1994).
    • (1994) J. Mol. Struct. , vol.320 , pp. 269
    • Coats, A.M.1    McKean, D.C.2    Steele, D.3
  • 65
    • 0000211318 scopus 로고    scopus 로고
    • JMOSA3 0022-2852 10.1006/jmsp.1998.7525
    • C. R. Quade, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1006/jmsp.1998.7525 188, 190 (1998).
    • (1998) J. Mol. Spectrosc. , vol.188 , pp. 190
    • Quade, C.R.1
  • 66
    • 0032495626 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.475616
    • P. Y. Ayala and H. B. Schlegel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475616 108, 2314 (1998).
    • (1998) J. Chem. Phys. , vol.108 , pp. 2314
    • Ayala, P.Y.1    Schlegel, H.B.2
  • 67
    • 0037097630 scopus 로고    scopus 로고
    • CMPHC2 0301-0104 10.1016/S0301-0104(02)00453-6
    • Y. Duan, R. Wang, and I. Mukhopadhyay, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(02)00453-6 280, 119 (2002).
    • (2002) Chem. Phys. , vol.280 , pp. 119
    • Duan, Y.1    Wang, R.2    Mukhopadhyay, I.3
  • 70
    • 0030190741 scopus 로고    scopus 로고
    • CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
    • G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996);
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15
    • Kresse, G.1    Furthmüller, J.2
  • 71
    • 2442537377 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 72
    • 0037422916 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.90.055502
    • V. Kumar and Y. Kawazoe, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.055502 90, 055502 (2003).
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 055502
    • Kumar, V.1    Kawazoe, Y.2
  • 73
    • 0001671054 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.51.4014
    • G. Makov and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.4014 51, 4014 (1995);
    • (1995) Phys. Rev. B , vol.51 , pp. 4014
    • Makov, G.1    Payne, M.C.2
  • 74
    • 0000998108 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.53.15513
    • G. Makov, R. Shah, and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.15513 53, 15513 (1996).
    • (1996) Phys. Rev. B , vol.53 , pp. 15513
    • Makov, G.1    Shah, R.2    Payne, M.C.3
  • 75
    • 33748606013 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.46.16067
    • J. Neugebauer and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.16067 46, 16067 (1992).
    • (1992) Phys. Rev. B , vol.46 , pp. 16067
    • Neugebauer, J.1    Scheffler, M.2


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