Copyright (c) 2013 AJC
This work is licensed under a Creative Commons Attribution 4.0 International License.
DFT Calculations of Vibrational Frequencies of Aluminum and Phosphorous Doped-Carbon Clusters
Corresponding Author(s) : Firdosa Nabi
Asian Journal of Chemistry,
Vol. 25 No. 9 (2013): Vol 25 Issue 9
Abstract
We have designed numerous models of aluminum (CnAlm) and phosphorus (CnPm) doped carbon clusters (n = 3 and m = 4). The geometry optimization, bond length and calculation of vibrational frequency were carried out in each case by DFT in local density approximation. We also try other widely used functionals but local density approximation functional works well in our study. Numerous cluster structures of aluminum and phosphorus were prepared because of their different bonding preference. In addition, the total energies of the CnAlm and CnPm clusters were also discussed.
Keywords
Download Citation
Endnote/Zotero/Mendeley (RIS)BibTeX
- F.Y. Naumkin, J. Phys. Chem. A, 112, 4660 (2008).
- L. Zhang, C.B. Zhang and Y. Qi, Phys. Lett. A, 372, 2874 (2008).
- H. Xing, S. Xu, Z. Ding, Y. Huang, X. Chen, J. Wang and Y. Shi, Phys. Lett. A, 372, 4694 (2008).
- J.N. Ding, C.L. Li, N.Y. Yuan, G.Q. Ding, X.S. Chen, W. Luc, G.G. Chen and C.L. Chen, Phys. Lett. A, 374, 842 (2010).
- A.N. Rosli, N.A. Zabidi, H.A. Kassim and K.N. Shrivastava, J. Clust. Sci., 21, 197 (2010).
- C.C. Zhan and S. Iwata, J. Chem. Phys., 107, 7323 (1997).
- G. Pascoli and H. Lavendy, J. Phys. Chem. A, 103, 3518 (1999).
- G. Pascoli and H. Lavendy, Int. J. Mass Spectrom., 189, 125 (1999).
- G. Pascoli and H. Lavendy, Int. J. Mass Spectrom., 206, 153 (2001).
- Z.Y. Liu, R.B. Huang, Z.C. Tang and L.S. Zheng, Chem. Phys., 229, 335 (1998).
- Z.Y. Liu, R.B. Huang and L.S. Zheng, Chem. J. Chin. Univ., 18, 2019 (1997).
- K. Fisher, I. Dance and G. Willett, Eur. Mass Spectrom., 3, 331 (1997).
- R. Zeng, J.B. Liu, C.Y. Hang and Z. Gao, Chem. J. Chin. Univ., 21, 581 (2000).
- E. Delrio, C. Barrientos and A. Largo, J. Phys. Chem., 100, 585 (1996).
- A.I. Boldyrev, J. Simons, X. Li and L.S. Wang, J. Am. Chem. Soc., 121, 10193 (1999).
- N.A. Cannon, A.L. Boldyrev, X. Li and L.S. Wang, J. Chem. Phys., 113, 2671 (2000).
- X. Li, L.S. Wang, N.A. Cannon and A.I. Boldyrev, J. Chem. Phys., 116, 1330 (2002).
- D. Lopez-Duran, M.P. De Lara-Castells, G. Delgado-Barrio, P. Villareal, C. Di Paola, F.A. Gianturca and J. Jellinek, Phys. Rev. Lett., 93, 053401 (2004).
References
F.Y. Naumkin, J. Phys. Chem. A, 112, 4660 (2008).
L. Zhang, C.B. Zhang and Y. Qi, Phys. Lett. A, 372, 2874 (2008).
H. Xing, S. Xu, Z. Ding, Y. Huang, X. Chen, J. Wang and Y. Shi, Phys. Lett. A, 372, 4694 (2008).
J.N. Ding, C.L. Li, N.Y. Yuan, G.Q. Ding, X.S. Chen, W. Luc, G.G. Chen and C.L. Chen, Phys. Lett. A, 374, 842 (2010).
A.N. Rosli, N.A. Zabidi, H.A. Kassim and K.N. Shrivastava, J. Clust. Sci., 21, 197 (2010).
C.C. Zhan and S. Iwata, J. Chem. Phys., 107, 7323 (1997).
G. Pascoli and H. Lavendy, J. Phys. Chem. A, 103, 3518 (1999).
G. Pascoli and H. Lavendy, Int. J. Mass Spectrom., 189, 125 (1999).
G. Pascoli and H. Lavendy, Int. J. Mass Spectrom., 206, 153 (2001).
Z.Y. Liu, R.B. Huang, Z.C. Tang and L.S. Zheng, Chem. Phys., 229, 335 (1998).
Z.Y. Liu, R.B. Huang and L.S. Zheng, Chem. J. Chin. Univ., 18, 2019 (1997).
K. Fisher, I. Dance and G. Willett, Eur. Mass Spectrom., 3, 331 (1997).
R. Zeng, J.B. Liu, C.Y. Hang and Z. Gao, Chem. J. Chin. Univ., 21, 581 (2000).
E. Delrio, C. Barrientos and A. Largo, J. Phys. Chem., 100, 585 (1996).
A.I. Boldyrev, J. Simons, X. Li and L.S. Wang, J. Am. Chem. Soc., 121, 10193 (1999).
N.A. Cannon, A.L. Boldyrev, X. Li and L.S. Wang, J. Chem. Phys., 113, 2671 (2000).
X. Li, L.S. Wang, N.A. Cannon and A.I. Boldyrev, J. Chem. Phys., 116, 1330 (2002).
D. Lopez-Duran, M.P. De Lara-Castells, G. Delgado-Barrio, P. Villareal, C. Di Paola, F.A. Gianturca and J. Jellinek, Phys. Rev. Lett., 93, 053401 (2004).