SCOPUS 정보 검색 플랫폼

Volumn 123, Issue 15, 2005, Pages

A density-functional study of the structural, electronic, magnetic, and vibrational properties of Ti 8C 12 metallocarbohedrynes

(3) Sobhy, M A a Castleman Jr , A W a Sofo, J O a

a PENNSYLVANIA STATE UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENT BONDING; FROZEN-VIBRATION METHOD; METALLOCARBOHEDRYNES; SPIN POLARIZATION;

ACETYLENE; CARBON; CHEMICAL BONDS; CORRELATION METHODS; ELECTRONIC DENSITY OF STATES; MAGNETIC FIELD EFFECTS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION;

TITANIUM COMPOUNDS;

EID: 28344446613 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.2055181 Document Type: Article

Times cited : (22)

References (45)

1
- 0003725872
- edited by K. M.Kadish and R.Ruoff (Electrochemical Society, New Jersey
- A. W. Castleman, Jr., in Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, edited by, K. M. Kadish, and, R. Ruoff, (Electrochemical Society, New Jersey, 1994).
- (1994) Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials
- Castleman Jr., A.W.¹

2
- 0141794969
- edited by T.Kondow and F.Mafuń (World Scientific, Singapore
- R. S. Berry and R. D. Levine, in Progress in Experimental and Theoretical Studies of Clusters, edited by, T. Kondow, and, F. Mafuń, (World Scientific, Singapore, 2003).
- (2003) Progress in Experimental and Theoretical Studies of Clusters
- Berry, R.S.¹ Levine, R.D.²

3
- 0007790704
- B. C. Guo, K. P. Kerns, and A. W. Castleman, Jr., Science 255, 1411 (1992).
- (1992) Science , vol.255 , pp. 1411
- Guo, B.C.¹ Kerns, K.P.² Castleman Jr., A.W.³

4
- 0000175358
- B. C. Guo, S. Wei, J. Purnell, S. Buzza, and A. W. Castleman, Jr., Science 256, 515 (1992).
- (1992) Science , vol.256 , pp. 515
- Guo, B.C.¹ Wei, S.² Purnell, J.³ Buzza, S.⁴ Castleman Jr., A.W.⁵

5
- 0004019673
- edited by M. A.Duncan (JAI, Connecticut
- B. C. Guo and A. W. Castleman, Jr., in Advances in Metal and Semiconductor Clusters, edited by, M. A. Duncan, (JAI, Connecticut, 1994), Vol. 2.
- (1994) Advances in Metal and Semiconductor Clusters , vol.2
- Guo, B.C.¹ Castleman Jr., A.W.²

6
- 0004646232
- B. C. Guo, K. P. Kerns, and A. W. Castleman, Jr., J. Am. Chem. Soc. 115, 7415 (1993).
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 7415
- Guo, B.C.¹ Kerns, K.P.² Castleman Jr., A.W.³

7
- 0347703464
- S. Wei, B. C. Guo, J. Purnell, S. Buzza, and A. W. Castleman, Jr., J. Phys. Chem. 96, 4166 (1992).
- (1992) J. Phys. Chem. , vol.96 , pp. 4166
- Wei, S.¹ Guo, B.C.² Purnell, J.³ Buzza, S.⁴ Castleman Jr., A.W.⁵

8
- 0001165875
- 0002-7863 10.1021/ja00063a081
- J. S. Pilgrim and M. A. Duncan, J. Am. Chem. Soc. 0002-7863 10.1021/ja00063a081 115, 4395 (1993); J. S. Pilgrim and M. A. Duncan, J. Am. Chem. Soc. 115, 6958 (1993).
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 4395
- Pilgrim, J.S.¹ Duncan, M.A.²

9
- 0001165875
- J. S. Pilgrim and M. A. Duncan, J. Am. Chem. Soc. 0002-7863 10.1021/ja00063a081 115, 4395 (1993); J. S. Pilgrim and M. A. Duncan, J. Am. Chem. Soc. 115, 6958 (1993).
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 6958
- Pilgrim, J.S.¹ Duncan, M.A.²

10
- 0000786519
- S. Wei, B. C. Guo, J. Purnell, S. Buzza, and A. W. Castleman, Jr., Science 256, 818 (1992).
- (1992) Science , vol.256 , pp. 818
- Wei, S.¹ Guo, B.C.² Purnell, J.³ Buzza, S.⁴ Castleman Jr., A.W.⁵

11
- 0028441770
- S. Wei, B. C. Guo, H. T. Deng, K. P. Kerns, J. Purnell, S. A. Buzza, and A. W. Castleman, Jr., J. Am. Chem. Soc. 116, 4475 (1994).
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 4475
- Wei, S.¹ Guo, B.C.² Deng, H.T.³ Kerns, K.P.⁴ Purnell, J.⁵ Buzza, S.A.⁶ Castleman Jr., A.W.⁷

12
- 33746421496
- S. F. Cartier, B. D. May, and A. W. Castleman, Jr., J. Chem. Phys. 100, 5384 (1994).
- (1994) J. Chem. Phys. , vol.100 , pp. 5384
- Cartier, S.F.¹ May, B.D.² Castleman Jr., A.W.³

13
- 0013054849
- H. T. Deng, B. C. Guo, K. P. Kerns, and A. W. Castleman, Jr., Int. J. Mass Spectrom. Ion Process. 138, 275 (1994).
- (1994) Int. J. Mass Spectrom. Ion Process. , vol.138 , pp. 275
- Deng, H.T.¹ Guo, B.C.² Kerns, K.P.³ Castleman Jr., A.W.⁴

14
- 0012520453
- M.-M. Rohmer, M. Benard, and J.-M. Poblet, Chem. Rev. (Washington, D.C.) 100, 495 (2000).
- (2000) Chem. Rev. (Washington, D.C.) , vol.100 , pp. 495
- Rohmer, M.-M.¹ Benard, M.² Poblet, J.-M.³

15
- 37049071426
- I. Dance, J. Chem. Soc., Chem. Commun. 24, 1779 (1992).
- (1992) J. Chem. Soc., Chem. Commun. , vol.24 , pp. 1779
- Dance, I.¹

16
- 0030059086
- I. Dance, J. Am. Chem. Soc. 118, 6309 (1996).
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 6309
- Dance, I.¹

17
- 0001088284
- H. Chen, M. Feyereisen, X. P. Long, and G. Fitzgerald, Phys. Rev. Lett. 71, 1732 (1993).
- (1993) Phys. Rev. Lett. , vol.71 , pp. 1732
- Chen, H.¹ Feyereisen, M.² Long, X.P.³ Fitzgerald, G.⁴

18
- 37049082037
- 0022-4936
- (a) M. M. Rohmer, M. Benard, C. Henriet, C. Bo, and J. M. Poblet, J. Chem. Soc., Chem. Commun. 0022-4936 15, 1182 (1993); (b) M. M. Rohmer, M. Benard, C. Bo, and J. M. Poblet, J. Am. Chem. Soc. 0002-7863 10.1021/ja00106a059 117, 508 (1995); (c) M. Benard, M. M. Rohmer, J. M. Poblet, and C. Bo, J. Phys. Chem. 99, 16913 (1995).
- (1993) J. Chem. Soc., Chem. Commun. , vol.15 , pp. 1182
- Rohmer, M.M.¹ Benard, M.² Henriet, C.³ Bo, C.⁴ Poblet, J.M.⁵

19
- 0029207485
- 0002-7863 10.1021/ja00106a059
- (a) M. M. Rohmer, M. Benard, C. Henriet, C. Bo, and J. M. Poblet, J. Chem. Soc., Chem. Commun. 0022-4936 15, 1182 (1993); (b) M. M. Rohmer, M. Benard, C. Bo, and J. M. Poblet, J. Am. Chem. Soc. 0002-7863 10.1021/ja00106a059 117, 508 (1995); (c) M. Benard, M. M. Rohmer, J. M. Poblet, and C. Bo, J. Phys. Chem. 99, 16913 (1995).
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 508
- Rohmer, M.M.¹ Benard, M.² Bo, C.³ Poblet, J.M.⁴

20
- 33751155583
- (a) M. M. Rohmer, M. Benard, C. Henriet, C. Bo, and J. M. Poblet, J. Chem. Soc., Chem. Commun. 0022-4936 15, 1182 (1993); (b) M. M. Rohmer, M. Benard, C. Bo, and J. M. Poblet, J. Am. Chem. Soc. 0002-7863 10.1021/ja00106a059 117, 508 (1995); (c) M. Benard, M. M. Rohmer, J. M. Poblet, and C. Bo, J. Phys. Chem. 99, 16913 (1995).
- (1995) J. Phys. Chem. , vol.99 , pp. 16913
- Benard, M.¹ Rohmer, M.M.² Poblet, J.M.³ Bo, C.⁴

21
- 0000167946
- D. van Heijnsbergen, G. von Helden, M. A. Duncan, A. J. A. van Roij, and G. Meijer, Phys. Rev. Lett. 83, 4983 (1999).
- (1999) Phys. Rev. Lett. , vol.83 , pp. 4983
- Van Heijnsbergen, D.¹ Von Helden, G.² Duncan, M.A.³ Van Roij, A.J.A.⁴ Meijer, G.⁵

22
- 0037128749
- G. K. Gueorguiev and J. M. Pacheco, Phys. Rev. Lett. 88, 115504 (2002).
- (2002) Phys. Rev. Lett. , vol.88 , pp. 115504
- Gueorguiev, G.K.¹ Pacheco, J.M.²

23
- 0036878084
- T. Baruah, M. R. Perderson, M. L. Lyn, and A. W. Castleman, Jr., Phys. Rev. A 66, 053201 (2002).
- (2002) Phys. Rev. A , vol.66 , pp. 053201
- Baruah, T.¹ Perderson, M.R.² Lyn, M.L.³ Castleman Jr., A.W.⁴

24
- 0242624839
- H. Hou, J. T. Muckerman, P. Liu, and J. A. Rodriguez, J. Phys. Chem. A 107, 9344 (2003).
- (2003) J. Phys. Chem. A , vol.107 , pp. 9344
- Hou, H.¹ Muckerman, J.T.² Liu, P.³ Rodriguez, J.A.⁴

25
- 0037501490
- P. Liu, J. A. Rodriguez, H. Hou, and J. T. Muckerman, J. Chem. Phys. 118, 7737 (2003).
- (2003) J. Chem. Phys. , vol.118 , pp. 7737
- Liu, P.¹ Rodriguez, J.A.² Hou, H.³ Muckerman, J.T.⁴

26
- 10844288786
- P. Liu, J. A. Rodriguez, and J. T. Muckerman, J. Phys. Chem. B 108, 18796 (2004).
- (2004) J. Phys. Chem. B , vol.108 , pp. 18796
- Liu, P.¹ Rodriguez, J.A.² Muckerman, J.T.³

27
- 4644223504
- K. Deng, W. Duan, and B. Gu, J. Chem. Phys. 121, 4123 (2004).
- (2004) J. Chem. Phys. , vol.121 , pp. 4123
- Deng, K.¹ Duan, W.² Gu, B.³

28
- 12844286241
- 0163-1829 10.1103/PhysRevB.47.558
- G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993); G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.14251 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
- (1993) Phys. Rev. B , vol.47 , pp. 558
- Kresse, G.¹ Hafner, J.²

29
- 27744460065
- 0163-1829 10.1103/PhysRevB.49.14251
- G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993); G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.14251 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
- (1994) Phys. Rev. B , vol.49 , pp. 14251
- Kresse, G.¹ Hafner, J.²

30
- 0030190741
- 0927-0256 10.1016/0927-0256(96)00008-0
- G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993); G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.14251 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
- (1996) Comput. Mater. Sci. , vol.6 , pp. 15
- Kresse, G.¹ Furthmüller, J.²

31
- 2442537377
- G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993); G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.14251 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
- (1996) Phys. Rev. B , vol.54 , pp. 11169
- Kresse, G.¹ Furthmüller, J.²

32
- 4243943295
- 0031-9007 10.1103/PhysRevLett.77.3865
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

33
- 4944232881
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
- (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

34
- 25744460922
- P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
- (1994) Phys. Rev. B , vol.50 , pp. 17953
- Blöchl, P.E.¹

35
- 0011236321
- G. Kresse and D. Joubert. Phys. Rev. B 59, 1758 (1999).
- (1999) Phys. Rev. B , vol.59 , pp. 1758
- Kresse, G.¹ Joubert, D.²

36
- 19544364670
- S. Chacko, D. G. Kanhere, and V. V. Paranjape, Phys. Rev. A 70, 023204 (2004).
- (2004) Phys. Rev. A , vol.70 , pp. 023204
- Chacko, S.¹ Kanhere, D.G.² Paranjape, V.V.³

37
- 0034312624
- D. Hobbs, G. Kresse, and J. Hafner, Phys. Rev. B 62, 11556 (2000).
- (2000) Phys. Rev. B , vol.62 , pp. 11556
- Hobbs, D.¹ Kresse, G.² Hafner, J.³

38
- 0000355921
- D. Porezag and M. R. Pederson, Phys. Rev. B 54, 7830 (1996).
- (1996) Phys. Rev. B , vol.54 , pp. 7830
- Porezag, D.¹ Pederson, M.R.²

39
- 22944467757
- L. Verlet, Phys. Rev. 159, 98 (1967).
- (1967) Phys. Rev. , vol.159 , pp. 98
- Verlet, L.¹

40
- 0001768606
- T. Pilati and A. Forni, J. Appl. Crystallogr. 31, 503 (1998).
- (1998) J. Appl. Crystallogr. , vol.31 , pp. 503
- Pilati, T.¹ Forni, A.²

41
- 0003649951
- Wiley, New York
- R. L. Carter, Molecular Symmetry and Group Theory (Wiley, New York, 1998).
- (1998) Molecular Symmetry and Group Theory
- Carter, R.L.¹

42
- 1842631278
- D.-Bo Zhang and J. Shen, J. Chem. Phys. 120, 5104 (2004).
- (2004) J. Chem. Phys. , vol.120 , pp. 5104
- Zhang, D.-B.¹ Shen, J.²

43
- 0036813624
- V. Kumar and Y. Kawazoe, Phys. Rev. B 66, 144413 (2002).
- (2002) Phys. Rev. B , vol.66 , pp. 144413
- Kumar, V.¹ Kawazoe, Y.²

44
- 11144318015
- T. Barauh, R. R. Zope, S. L. Richardson, and M. R. Pederson, J. Chem. Phys. 121, 11007 (2004).
- (2004) J. Chem. Phys. , vol.121 , pp. 11007
- Barauh, T.¹ Zope, R.R.² Richardson, S.L.³ Pederson, M.R.⁴

45
- 0142232013
- R. Meyer, L. J. Lewis, S. Prakash, and P. Entel, Phys. Rev. B 68, 104303 (2003).
- (2003) Phys. Rev. B , vol.68 , pp. 104303
- Meyer, R.¹ Lewis, L.J.² Prakash, S.³ Entel, P.⁴

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.