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In this paper, we use the Lennard-Jones atom-atom potential to describe the interaction between C60 molecules in (C60)N clusters. Considering the orientation of each C60 molecule,we have calculated the energies of the closed-shell (C60)N(Ni.e., IH,fcc,hcp,DH and SC. Our results show that the IH structure is the most stable one in a small size (NNN60 )N clusters decrease monotonically for the four typical structures of IH, fcc, hcp and DH,but the average molecular energy changes irregularly for the SC structure which undergoes structural reconstruction,implying that the SC (C60)N clusters are unstable in the size range investigated,and the lowest-energy structures of those (C60)N clusters are still far from their crystal forms.
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Keywords:
- C60 cluster /
- orientation /
- the steepest-descent method /
- the structure evolution
[1] Kroto H W, Heath J R, O'brien S C, Curl R F, Smalley R E 1985 Nature 318 162
[2] Kratschmer W, Lamb L D, Fostiropoulos K, Huffman D R 1990 Nature 347 354
[3] Shi X, Cheng L D, Bai S Q, Tang X F 2004 Acta. Phys. Sin. 53 1469 (in Chinese) [史 迅、陈立东、柏胜强、唐新峰 2004 物理学报 53 1469]
[4] Chen X H, Peng J C, Li W Z 2000 Acta. Phys. Sin. 49 513 (in Chinese) [陈小华、彭景翠、李文铸 2000 物理学报 49 0513]
[5] He S L, Li H N, Wang X X, Li H Y, Kurash I, Qian H J, Su R, Abbas M I, Zhong J, Hong C H 2005 Acta. Phys. Sin. 54 1400 (in Chinese) [何少龙、李宏年、王晓雄、李海洋、I. Kurash、钱海杰、苏 润、M. I. Abbas、钟 俊、洪才浩 2005 物理学报 54 1400]
[6] Wang F, Zeng X H, Xu X L 2002 Acta. Phys. Sin. 51 1778 (in Chinese) [王 峰、曾祥华、徐秀莲 2002 物理学报 51 1778]
[7] Jiang Y L, Fu S Y, Deng K M, Tang C M, Tan W S, Huang D C, Liu Y Z, Wu H P 2008 Acta. Phys. Sin. 57 3690 (in Chinese) [蒋岩玲、付石友、邓开明、唐春梅、谭伟石、黄德财、刘玉真、吴海平 2008 物理学报 57 3690]
[8] Tang C M, Xia H Y, Deng K M, Chen X, Hu F L, Huang D C 2009 Acta. Phys. Sin. 58 2675 (in Chinese) [唐春梅、夏海燕、邓开明、陈 宣、胡凤兰、黄德财 2009 物理学报 58 2675]
[9] Sau J D, Neaton J B, Hyoung Joon Choi, Louie S G, Cohen M L 2008 Phys. Rev. Lett. 101 026804
[10] Diaz Tendero S, Alcami M, Martin F 2005 Phys. Rev. Lett. 95 013401
[11] Mehring M, Scherer W, Weidinger A 2004 Phys. Rev. Lett. 93 206603
[12] Martin T P, Naher U, Schaber H, Zimmermann U 1993 Phys. Rev. Lett. 70 3079
[13] Yannoni C S, Johnson R D, Meijer G, Bethune D S, Salem J R 1991 J. Phys. Chem. 95 9
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[15] Luo Y H, Zhao J J, Qiu S T, Wang G H 1991 Phys. Rev. B 59 14903
[16] Pacheco J M, Prates Ramalho J P 1997 Phys. Rev. Lett. 79 3873
[17] Rey C, Gallego L J, Alonso J A 1994 Phys. Rev. B 49 8491
[18] Girifalco L A 1992 J. Phys. Chem. 96 858
[19] Garcia-Rodeja J, Rey C, Gallego L J 1997 Phys. Rev. B 56 6466
[20] Doye J P K, Wales D J, Branz W, Calvo F 2001 Phys. Rev. B 64 235409
[21] Zhang W H, Liu L, Zhuang J, Li Y F 2000 Phys. Rev. B 62 8276
[22] Cai W S, Feng Y, Shao X G, Pan Z X 2002 Chem. Phys. Lett. 359 27
[23] Doye J P K, Calvo F 2001 Phys. Rev. Lett. 86 3570
[24] Baletto F, Ferrando R 2005 Rev. Mod. Phys. 77 371
[25] Bao K, Goedecker S, Koga K, Lanon F, Neelov A 2009 Phys. Rev. B 79 041405
[26] Baletto F, Ferrando R, Fortunelli A, Montalenti F, Mottet C 2002 J. Chem. Phys. 116 3856
[27] Jones J E 1924 Proc. R. Soc. Lond. A 106 463
[28] David W I F, Ibberson R M, Matthewman J C, Prassides K, Dennis T J S, Hare J P, Kroto H W, Taylor R, Walton D R M 1991 Nature 353 147
[29] Lu J P, Li X P, Martin R M 1992 Phys. Rev. Lett. 68 1551
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[1] Kroto H W, Heath J R, O'brien S C, Curl R F, Smalley R E 1985 Nature 318 162
[2] Kratschmer W, Lamb L D, Fostiropoulos K, Huffman D R 1990 Nature 347 354
[3] Shi X, Cheng L D, Bai S Q, Tang X F 2004 Acta. Phys. Sin. 53 1469 (in Chinese) [史 迅、陈立东、柏胜强、唐新峰 2004 物理学报 53 1469]
[4] Chen X H, Peng J C, Li W Z 2000 Acta. Phys. Sin. 49 513 (in Chinese) [陈小华、彭景翠、李文铸 2000 物理学报 49 0513]
[5] He S L, Li H N, Wang X X, Li H Y, Kurash I, Qian H J, Su R, Abbas M I, Zhong J, Hong C H 2005 Acta. Phys. Sin. 54 1400 (in Chinese) [何少龙、李宏年、王晓雄、李海洋、I. Kurash、钱海杰、苏 润、M. I. Abbas、钟 俊、洪才浩 2005 物理学报 54 1400]
[6] Wang F, Zeng X H, Xu X L 2002 Acta. Phys. Sin. 51 1778 (in Chinese) [王 峰、曾祥华、徐秀莲 2002 物理学报 51 1778]
[7] Jiang Y L, Fu S Y, Deng K M, Tang C M, Tan W S, Huang D C, Liu Y Z, Wu H P 2008 Acta. Phys. Sin. 57 3690 (in Chinese) [蒋岩玲、付石友、邓开明、唐春梅、谭伟石、黄德财、刘玉真、吴海平 2008 物理学报 57 3690]
[8] Tang C M, Xia H Y, Deng K M, Chen X, Hu F L, Huang D C 2009 Acta. Phys. Sin. 58 2675 (in Chinese) [唐春梅、夏海燕、邓开明、陈 宣、胡凤兰、黄德财 2009 物理学报 58 2675]
[9] Sau J D, Neaton J B, Hyoung Joon Choi, Louie S G, Cohen M L 2008 Phys. Rev. Lett. 101 026804
[10] Diaz Tendero S, Alcami M, Martin F 2005 Phys. Rev. Lett. 95 013401
[11] Mehring M, Scherer W, Weidinger A 2004 Phys. Rev. Lett. 93 206603
[12] Martin T P, Naher U, Schaber H, Zimmermann U 1993 Phys. Rev. Lett. 70 3079
[13] Yannoni C S, Johnson R D, Meijer G, Bethune D S, Salem J R 1991 J. Phys. Chem. 95 9
[14] Heiney P A, Fischer J E, McGhie A R, Romanow W J, Denenstein A M, McCauley J P, Jr, Smith A B, Cox D E 1991 Phys. Rev. Lett. 66 2911
[15] Luo Y H, Zhao J J, Qiu S T, Wang G H 1991 Phys. Rev. B 59 14903
[16] Pacheco J M, Prates Ramalho J P 1997 Phys. Rev. Lett. 79 3873
[17] Rey C, Gallego L J, Alonso J A 1994 Phys. Rev. B 49 8491
[18] Girifalco L A 1992 J. Phys. Chem. 96 858
[19] Garcia-Rodeja J, Rey C, Gallego L J 1997 Phys. Rev. B 56 6466
[20] Doye J P K, Wales D J, Branz W, Calvo F 2001 Phys. Rev. B 64 235409
[21] Zhang W H, Liu L, Zhuang J, Li Y F 2000 Phys. Rev. B 62 8276
[22] Cai W S, Feng Y, Shao X G, Pan Z X 2002 Chem. Phys. Lett. 359 27
[23] Doye J P K, Calvo F 2001 Phys. Rev. Lett. 86 3570
[24] Baletto F, Ferrando R 2005 Rev. Mod. Phys. 77 371
[25] Bao K, Goedecker S, Koga K, Lanon F, Neelov A 2009 Phys. Rev. B 79 041405
[26] Baletto F, Ferrando R, Fortunelli A, Montalenti F, Mottet C 2002 J. Chem. Phys. 116 3856
[27] Jones J E 1924 Proc. R. Soc. Lond. A 106 463
[28] David W I F, Ibberson R M, Matthewman J C, Prassides K, Dennis T J S, Hare J P, Kroto H W, Taylor R, Walton D R M 1991 Nature 353 147
[29] Lu J P, Li X P, Martin R M 1992 Phys. Rev. Lett. 68 1551
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