摘要We study the atomic and electronic structures of the Al36 cluster using first principles total energy calculations with the local density approximation, and obtain a structure which has a HOMO-LUMO gap as large as 0.67eV, in agreement with experimental photoelectron spectroscopy. Its atomic structure is found to show the coexistence of icosahedral and fcc-based structures, which can be seen as a transition phase from icosahedral to fcc-bulk structures.
Abstract：We study the atomic and electronic structures of the Al36 cluster using first principles total energy calculations with the local density approximation, and obtain a structure which has a HOMO-LUMO gap as large as 0.67eV, in agreement with experimental photoelectron spectroscopy. Its atomic structure is found to show the coexistence of icosahedral and fcc-based structures, which can be seen as a transition phase from icosahedral to fcc-bulk structures.
WANG Gui;GONG Xin-Gao. A Possible Structure of the Al36 Cluster: Coexistence of Icosahedral and fcc-Like Structures[J]. 中国物理快报, 2009, 26(8): 87103-087103.
WANG Gui, GONG Xin-Gao. A Possible Structure of the Al36 Cluster: Coexistence of Icosahedral and fcc-Like Structures. Chin. Phys. Lett., 2009, 26(8): 87103-087103.
[1] Knight W D, Clemenger K, de Heer W A, Saunder W A, Chou MY and Cohen M L 1984 Phys. Rev. Lett 52 2141 [2] Rao B K and Jena P 1999 J. Chem. Phys 111 1890 [3] Gong X G and Kumar V 1993 Phys. Rev. Lett. 70 2078 [4] Kumar V and Sundararajan V 1998 Phys. Rev. B 57 4939 [5] Khanna S N and Jena P 1992 Phys. Rev. Lett. 69 1664 [6] Zhao J J, Liu B C, Zhai H J, Zhou R F, Ni G Q and Xu Z Z2002 Solid State Commum. 122 543 [7] Schriver K E, Persson J L, Honea E C and Whetten R L 1990 Phys. Rev. Lett. 64 2539 [8] Li X, Wu H, Wang X B and Wang L S 1998 Phys. Rev. Lett 81 1909 [9] Gong X G, Sun D Y and Wang X Q 2000 Phys. Rev. B 62 15413 [10] Akola J, Manninen M, H\"{akkinen H, Landman U, Li X andWang L S 2000 Phys. Rev. B 62 13216 [11] Ahlrichs R and Elliott S D 1999 Phys. Chem. Chem. Phys. 1 13 [12] Lloyd L D, Johnston R L, Roberts C and Mortimer J T V 2002 Chem. Phys. Chem. 3 408 [13] Joswig J O and Springborg M 2003 Phys. Rev. B 68 085408 [14] Chuang F C, Wang C Z and Ho K H 2006 Phys. Rev. B 73 125431 [15] Cleri F and Rosato V 1993 Phys. Rev. B 48 22 [16] Doye J P K 2003 J. Chem. Phys. 119 1136 [17] Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566 [18] Kresse G and Furthm\"{uller J 1996 Phys. Rev. B 54 11169 [19] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758 [20] Kamm G N and Alers G A 1964 J. Appl. Phys 35 327 [21] Li Z H, Jasper A W and Truhlar D G 2007 J. Am. Chem. Soc. 129 14899
2009, Vol. 26 
