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Chinese Physics B
Chin. Phys. B, 2019, Vol. 28(10): 103104    DOI: 10.1088/1674-1056/ab4274
Special Issue: TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery
TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery Prev   Next  

Cluster structure prediction via CALYPSO method
Yonghong Tian(田永红)1, Weiguo Sun(孙伟国)2, Bole Chen(陈伯乐)2, Yuanyuan Jin(金圆圆)1, Cheng Lu(卢成)1,3,4
1 Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China;
2 Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3FD, United Kingdom;
3 School of Mathematics and Physics, China University of Geosciences(Wuhan), Wuhan 430074, China;
4 Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, USA
Abstract  Cluster science as a bridge linking atomic molecular physics and condensed matter inspired the nanomaterials development in the past decades, ranging from the single-atom catalysis to ligand-protected noble metal clusters. The corresponding studies not only have been restricted to the search for the geometrical structures of clusters, but also have promoted the development of cluster-assembled materials as the building blocks. The CALYPSO cluster prediction method combined with other computational techniques have significantly stimulated the development of the cluster-based nanomaterials. In this review, we will summarize some good cases of cluster structure by CALYPSO method, which have also been successfully identified by the photoelectron spectra experiments. Beginning with the alkali-metal clusters, which serve as benchmarks, a series of studies are performed on the size-dependent elemental clusters which possess relatively high stability and interesting chemical physical properties. Special attentions are paid to the boron-based clusters because of their promising applications. The NbSi12 and BeB16 clusters, for example, are two classic representatives of the silicon- and boron-based clusters, which can be viewed as building blocks of nanotubes and borophene. This review offers a detailed description of the structural evolutions and electronic properties of medium-sized pure and doped clusters, which will advance fundamental knowledge of cluster-based nanomaterials and provide valuable information for further theoretical and experimental studies.
Keywords:  CALYPSO method      cluster structure prediction      boron cluster      silicon cluster  
Received:  31 July 2019      Revised:  06 September 2019      Accepted manuscript online: 
PACS:  31.15.A- (Ab initio calculations)  
  36.40.-c (Atomic and molecular clusters)  
  36.40.Mr (Spectroscopy and geometrical structure of clusters)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. U1804121 and 11304167).
Corresponding Authors:  Cheng Lu     E-mail:  cheng.lu@unlv.edu,lucheng@cug.edu.cn

Cite this article: 

Yonghong Tian(田永红), Weiguo Sun(孙伟国), Bole Chen(陈伯乐), Yuanyuan Jin(金圆圆), Cheng Lu(卢成) Cluster structure prediction via CALYPSO method 2019 Chin. Phys. B 28 103104

[33] Chen B L, Sun W G, Kuang X Y, Lu C, Xia X X, Shi H X and Maroulis G 2018 Inorg. Chem. 57 343
[1] Knight W D, Clemenger K, De Heer W A, Saunders W A, Chou M Y and Cohen M L 1984 Phys. Rev. Lett. 52 2141
[34] Xia X X, Hermann A, Kuang X Y, Jin Y Y, Lu C and Xing X D 2016 J. Phys. Chem. C 120 677
[2] Milleur M B, Matcha R L and Hayes E F 1974 J. Chem. Phys. 60 674
[35] Xia X, Kuang X, Lu C, Jin Y, Xing X, Merino G and Hermann A 2016 J. Phys. Chem. A 120 7947
[3] Cheng N, Stambula S, Wang D, Banis M N, Liu J, Riese A, Xiao B, Li R, Sham T K, Liu L M, Botton G A and Sun X 2016 Nat. Commun. 7 13638
[36] Jin Y, Tian Y, Kuang X, Lu C, Cabellos J L, Mondal S and Merino G 2016 J. Phys. Chem. C 120 8399
[4] De Heer W A 1993 Rev. Mod. Phys. 65 611
[37] Jin Y, Maroulis G, Kuang X, Ding L, Lu C, Wang J, Lv J, Zhang C and Ju M 2015 Phys. Chem. Chem. Phys. 17 13590
[5] Socaciu L D, Hagen J, Bernhardt T M, Woste L, Heiz U, Hakkinen H and Landman U 2003 J. Am. Chem. Soc. 125 10437
[38] Wang Y, Lv J, Zhu L, Lu S, Yin K, Li Q, Wang H, Zhang L and Ma Y 2015 J. Phys.: Condens. Matter 27 203203
[6] Roldan Cuenya B 2010 Thin Solid Films 518 3127
[39] Wang Y, Miao M, Lv J, Zhu L, Yin K, Liu H and Ma Y 2012 J. Chem. Phys. 137 224108
[7] Janssens T V W, Clausen B S, Hvolbaek B, Falsig H, Christensen C H, Bligaard T and Norskov J K 2007 Top. Catal. 44 15
[40] Gao B, Gao P, Lu S, Lv J, Wang Y and Ma Y 2019 Sci. Bull. 64 301
[8] Gao Y, Shao N, Pei Y, Chen Z F and Zeng X C 2011 ACS Nano 5 7818
[41] Metropolis N, Rosenbluth A W, Rosenbluth M N, Teller A H and Teller E 1953 J. Chem. Phys. 21 1087
[9] Back S, Yeom M S and Jung Y 2015 ACS Catal. 5 5089
[42] Sun W, Xia X, Lu C, Kuang X and Hermann A 2018 Phys. Chem. Chem. Phys. 20 23740
[10] Ouyang Z, Takáts Z, Blake T A, Gologan B, Guymon A J, Wiseman J M, Oliver J C, Davisson V J and Cooks R G 2003 Science 301 1351
[43] Sung M W, Kawai R and Weare J H 1994 Phys. Rev. Lett. 73 3552
[11] Sun S, Zhang G, Gauquelin N, Chen N, Zhou J, Yang S, Chen W, Meng X, Geng D, Banis M N, Li R, Ye S, Knights S, Botton G A, Sham T and Sun X 2013 Sci. Rep. 3 1775
[44] Gardet G, Rogemond F and Chermette H 1996 J. Chem. Phys. 105 9933
[12] Qiao B, Wang A, Yang X, Allard L F, Jiang Z, Cui Y, Liu J, Li J and Zhang T 2011 Nat. Chem. 3 634
[45] Jovan J K V and Gadre S R 2008 J. Chem. Phys. 129 164314
[13] Choudhary T V and Goodman D W 2005 Appl. Catal. A-Gen. 291 32
[46] Centeno J and Fuentealba P 2011 Int. J. Quantum Chem. 111 1419
[14] Yang H, Wang Y, Huang H, Gell L, Lehtovaara L, Malola S, Häkkinen H and Zheng N 2013 Nat. Commun. 4 2422
[47] Fournier R, Cheng J B Y and Wong A 2003 J. Chem. Phys. 119 9444
[15] Johnson G E, Wang C, Priest T and Laskin J 2011 Anal. Chem. 83 8069
[48] Kostko O, Huber B, Moseler M and von Issendorff B 2007 Phys. Rev. Lett. 98 043401
[16] He L, Yuan J, Xia N, Liao L, Liu X, Gan Z, Wang C, Yang J and Wu Z 2018 J. Am. Chem. Soc. 140 3487
[49] Aguado A and López J M 2006 Phys. Rev. B 74 115403
[17] He L, Gan Z, Xia N, Liao L and Wu Z 2019 Angew. Chem. Int. Ed. 58 9897
[50] Aguado A and Kostko O 2011 J. Chem. Phys. 134 164304
[18] Zhuang S, Liao L, Yuan J, Xia N, Zhao Y, Wang C, Gan Z, Yan N, He L, Li J, Deng H, Guan Z, Yang J and Wu Z 2019 Angew. Chem. Int. Ed. 131 4558
[51] Kohl C, Fischer B and Reinhard P G 1997 Phys. Rev. B 56 11149
[19] Clayborne P A, Lopez-Acevedo O, Whetten R L, Gronbeck H and Hakkinen H 2011 J. Chem. Phys. 135 094701
[52] Wu X, Zhao L, Jin J, Pan S, Li W, Jin X, Wang G, Zhou M and Frenking G 2018 Science 361 912
[20] Han Y K and Jung J 2008 J. Am. Chem. Soc. 130 2
[53] Diederich T, Döppner T, Braune J, Tiggesbäumker J and Meiwes-Broer K 2001 Phys. Rev. Lett. 86 4807
[21] Neukermans S, Janssens E, Chen Z F, Silverans R E, Schleyer P V and Lievens P 2004 Phys. Rev. Lett. 92 163401
[54] Xiao Y, Ju H X and Chen H Y 1999 Anal. Chim. Acta 391 73
[22] Reber A C, Khanna S N and Castleman A W 2007 J. Am. Chem. Soc. 129 10189
[55] Gorin D J, Sherry B D and Toste F D 2008 Chem. Rev. 108 3351
[23] Kambe T, Haruta N, Imaoka T and Yamamoto K 2017 Nat. Commun. 8 2046
[56] Qin Z, Caruso J A, Lai B, Matusch A and Becker J S 2011 Metallomics 3 28
[24] Jena P and Sun Q 2018 Chem. Rev. 118 5755
[57] Shi H X, Sun W G, Kuang X Y, Lu C, Xia X X, Chen B L and Hermann A 2017 J. Phys. Chem. C 121 24886
[25] Andres R P, Bielefeld J D, Henderson J I, Janes D B, Kolagunta V R, Kubiak C P, Mahoney W J and Osifchin R G 1996 Science 273 1690
[58] Jin Y, Tian Y, Kuang X, Zhang C, Lu C, Wang J, Lv J, Ding L and Ju M 2015 J. Phys. Chem. A 119 6738
[26] N'Diaye A T, Gerber T, Busse C, Mysliveček J, Coraux J and Michely T 2009 New J. Phys. 11 103045
[59] Luo Z, Gamboa G U, Smith J C, Reber A C, Reveles J U, Khanna S N and Castleman A W 2012 J. Am. Chem. Soc. 134 18973
[27] Ding L P, Zhang F H, Zhu Y S, Lu C, Kuang X Y, Lv J and Shao P 2015 Sci. Rep. 5 15951
[60] Xing X, Hermann A, Kuang X, Ju M, Lu C, Jin Y, Xia X and Maroulis G 2016 Sci. Rep. 6 19656
[28] Zhu X L, Zeng X C, Lei Y A and Pan B 2004 J. Chem. Phys. 120 8985
[61] Li C G, Shen Z G, Hu Y F, Tang Y N, Chen W G and Ren B Z 2017 Sci. Rep. 7 1345
[29] Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
[62] Jian T, Chen X, Li S D, Boldyrev A I, Li J and Wang L S 2019 Chem. Soc. Rev. 48 3550
[30] Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116
[63] Sergeeva A P, Popov I A, Piazza Z A, Li W L, Romanescu C, Wang L S and Boldyrev A I 2014 Acc. Chem. Res. 47 1349
[31] Lv J, Wang Y, Zhu L and Ma Y 2012 J. Chem. Phys. 137 084104
[64] Wang L S 2016 Int. Rev. Phys. Chem. 35 69
[32] Sun W G, Wang J J, Lu C, Xia X X, Kuang X Y and Hermann A 2017 Inorg. Chem. 56 1241
[65] Li W L, Chen X, Jian T, Chen T T, Li J and Wang L S 2017 Nat. Rev. Chem. 1 0071
[33] Chen B L, Sun W G, Kuang X Y, Lu C, Xia X X, Shi H X and Maroulis G 2018 Inorg. Chem. 57 343
[66] Lv J, Wang Y, Zhu L and Ma Y 2014 Nanoscale 6 11692
[34] Xia X X, Hermann A, Kuang X Y, Jin Y Y, Lu C and Xing X D 2016 J. Phys. Chem. C 120 677
[67] Dong X, Jalife S, Vásquez-Espinal A, Barroso J, Orozco-Ic M, Ravell E, Cabellos J L, Liang W Y, Cui Z H and Merino G 2019 Nanoscale 11 2143
[35] Xia X, Kuang X, Lu C, Jin Y, Xing X, Merino G and Hermann A 2016 J. Phys. Chem. A 120 7947
[68] Tian Y, Wei D, Jin Y, Barroso J, Lu C and Merino G 2019 Phys. Chem. Chem. Phys. 21 6935
[36] Jin Y, Tian Y, Kuang X, Lu C, Cabellos J L, Mondal S and Merino G 2016 J. Phys. Chem. C 120 8399
[37] Jin Y, Maroulis G, Kuang X, Ding L, Lu C, Wang J, Lv J, Zhang C and Ju M 2015 Phys. Chem. Chem. Phys. 17 13590
[69] Kang D, Sun W, Shi H, Lu C, Kuang X, Chen B, Xia X and Maroulis G 2019 (unpublished)
[38] Wang Y, Lv J, Zhu L, Lu S, Yin K, Li Q, Wang H, Zhang L and Ma Y 2015 J. Phys.: Condens. Matter 27 203203
[70] Jin S, Chen B, Kuang X, Lu C, Sun W, Xia X and Gutsev G L 2019 J. Phys. Chem. C 123 6276
[39] Wang Y, Miao M, Lv J, Zhu L, Yin K, Liu H and Ma Y 2012 J. Chem. Phys. 137 224108
[71] Shakerzadeh E, Duong L V, Tahmasebi E and Nguyen M T 2019 Phys. Chem. Chem. Phys. 21 8933
[40] Gao B, Gao P, Lu S, Lv J, Wang Y and Ma Y 2019 Sci. Bull. 64 301
[72] Shao X, Qu X, Liu S, Yang L, Yang J, Liu X, Zhong X, Sun S, Vaitheeswaran G and Lv J 2019 RSC Adv. 9 2870
[41] Metropolis N, Rosenbluth A W, Rosenbluth M N, Teller A H and Teller E 1953 J. Chem. Phys. 21 1087
[73] Li P, Sun G, Bai J, Wang W, Bao G and Lu C 2017 New J. Chem. 41 11208
[42] Sun W, Xia X, Lu C, Kuang X and Hermann A 2018 Phys. Chem. Chem. Phys. 20 23740
[74] Li P, Du X, Wang J J, Lu C and Chen H 2018 J. Phys. Chem. C 122 20000
[43] Sung M W, Kawai R and Weare J H 1994 Phys. Rev. Lett. 73 3552
[75] Chen B, Sun W, Kuang X, Lu C, Xia X, Shi H and Gutsev G L 2018 Phys. Chem. Chem. Phys. 20 30376
[44] Gardet G, Rogemond F and Chermette H 1996 J. Chem. Phys. 105 9933
[76] Li W L, Jian T, Chen X, Chen T T, Lopez G V, Li J and Wang L S 2016 Angew. Chem. Int. Ed. 55 7358
[45] Jovan J K V and Gadre S R 2008 J. Chem. Phys. 129 164314
[77] Jian T, Li W L, Chen X, Chen T T, Lopez G V, Li J and Wang L S 2016 Chem. Sci. 7 7020
[46] Centeno J and Fuentealba P 2011 Int. J. Quantum Chem. 111 1419
[78] Popov I A, Jian T, Lopez G V, Boldyrev A I and Wang L S 2015 Nat. Commun. 6 8654
[47] Fournier R, Cheng J B Y and Wong A 2003 J. Chem. Phys. 119 9444
[79] Jian T, Li W L, Popov I A, Lopez G V, Chen X, Boldyrev A I, Li J and Wang L S 2016 J. Chem. Phys. 144 154310
[48] Kostko O, Huber B, Moseler M and von Issendorff B 2007 Phys. Rev. Lett. 98 043401
[80] Tam N M, Pham H T, Duong L V, Pham-Ho M P and Nguyen M T 2015 Phys. Chem. Chem. Phys. 17 3000
[49] Aguado A and López J M 2006 Phys. Rev. B 74 115403
[81] Yoo S and Zeng X C 2006 J. Chem. Phys. 124 054304
[50] Aguado A and Kostko O 2011 J. Chem. Phys. 134 164304
[82] Bai J, Cui L F, Wang J, Yoo S, Li X, Jellinek J, Koehler C, Frauenheim T, Wang L S and Zeng X C 2006 J. Phys. Chem. A 110 908
[51] Kohl C, Fischer B and Reinhard P G 1997 Phys. Rev. B 56 11149
[83] Lu S J, Xu H G, Xu X L and Zheng W J 2017 J. Phys. Chem. C 121 11851
[52] Wu X, Zhao L, Jin J, Pan S, Li W, Jin X, Wang G, Zhou M and Frenking G 2018 Science 361 912
[84] Yang B, Xu X L, Xu H G, Farooq U and Zheng W J 2019 Phys. Chem. Chem. Phys. 21 6207
[53] Diederich T, Döppner T, Braune J, Tiggesbäumker J and Meiwes-Broer K 2001 Phys. Rev. Lett. 86 4807
[85] Kong X, Xu H G and Zheng W 2012 J. Chem. Phys. 137 064307
[54] Xiao Y, Ju H X and Chen H Y 1999 Anal. Chim. Acta 391 73
[86] Yang B, Xu H, Xu X and Zheng W 2018 J. Phys. Chem. A 122 9886
[55] Gorin D J, Sherry B D and Toste F D 2008 Chem. Rev. 108 3351
[87] Lu S J, Xu X L, Feng G, Xu H G and Zheng W J 2016 J. Phys. Chem. C 120 25628
[56] Qin Z, Caruso J A, Lai B, Matusch A and Becker J S 2011 Metallomics 3 28
[88] Lu S J, Xu X L, Cao G J, Xu H G and Zheng W J 2018 J. Chem. Phys. 149 174314
[57] Shi H X, Sun W G, Kuang X Y, Lu C, Xia X X, Chen B L and Hermann A 2017 J. Phys. Chem. C 121 24886
[89] Lu S J, Xu X L, Cao G J, Xu H G and Zheng W J 2018 J. Phys. Chem. C 122 2391
[58] Jin Y, Tian Y, Kuang X, Zhang C, Lu C, Wang J, Lv J, Ding L and Ju M 2015 J. Phys. Chem. A 119 6738
[90] Xing X, Wang J, Kuang X, Xia X, Lu C and Maroulis G 2016 Phys. Chem. Chem. Phys. 18 26177
[59] Luo Z, Gamboa G U, Smith J C, Reber A C, Reveles J U, Khanna S N and Castleman A W 2012 J. Am. Chem. Soc. 134 18973
[91] Lu B J, Li X T, Zhao Y J, Wang Z Y and Yang X B 2017 AIP Adv. 7 095023
[60] Xing X, Hermann A, Kuang X, Ju M, Lu C, Jin Y, Xia X and Maroulis G 2016 Sci. Rep. 6 19656
[92] Jin Y, Lu S, Hermann A, Kuang X, Zhang C, Lu C, Xu H and Zheng W 2016 Sci. Rep. 6 30116
[61] Li C G, Shen Z G, Hu Y F, Tang Y N, Chen W G and Ren B Z 2017 Sci. Rep. 7 1345
[93] Zhu B, Die D, Li R C, Lan H, Zheng B X and Li Z Q 2017 J. Alloys Compd. 696 402
[62] Jian T, Chen X, Li S D, Boldyrev A I, Li J and Wang L S 2019 Chem. Soc. Rev. 48 3550
[94] Zhang M, Zhang J, Gu T, Zhang H, Luo Y and Cao W 2015 J. Phys. Chem. A 119 3458
[63] Sergeeva A P, Popov I A, Piazza Z A, Li W L, Romanescu C, Wang L S and Boldyrev A I 2014 Acc. Chem. Res. 47 1349
[95] Lu C, Li Q, Ma Y and Chen C 2017 Phys. Rev. Lett. 119 115503
[64] Wang L S 2016 Int. Rev. Phys. Chem. 35 69
[96] Lu C, Miao M and Ma Y 2013 J. Am. Chem. Soc. 135 14167
[65] Li W L, Chen X, Jian T, Chen T T, Li J and Wang L S 2017 Nat. Rev. Chem. 1 0071
[97] Lu C and Chen C 2018 J. Phys. Chem. Lett. 9 2181
[66] Lv J, Wang Y, Zhu L and Ma Y 2014 Nanoscale 6 11692
[98] Lu C, Amsler M and Chen C 2018 Phys. Rev. B 98 054102
[67] Dong X, Jalife S, Vásquez-Espinal A, Barroso J, Orozco-Ic M, Ravell E, Cabellos J L, Liang W Y, Cui Z H and Merino G 2019 Nanoscale 11 2143
[99] Tang X, Sun W, Gu Y, Lu C, Kou L and Chen C 2019 Phys. Rev. B 99 045445
[68] Tian Y, Wei D, Jin Y, Barroso J, Lu C and Merino G 2019 Phys. Chem. Chem. Phys. 21 6935
[100] Jin S, Chen B, Kuang X, Lu C and Gutsev G L 2019 J. Phys.: Condens. Matter 31 485302
[101] Li P, Mei T, Lv L, Lu C, Wang W, Bao G and Gutsev G L 2017 J. Phys. Chem. A 121 6510
[69] Kang D, Sun W, Shi H, Lu C, Kuang X, Chen B, Xia X and Maroulis G 2019 (unpublished)
[102] Xia X, Zhang Z G, Xu H G, Kuang X, Lu C and Zheng W 2019 J. Phys. Chem. C 123 1931
[70] Jin S, Chen B, Kuang X, Lu C, Sun W, Xia X and Gutsev G L 2019 J. Phys. Chem. C 123 6276
[103] Shao P, Chen B L, Ding L P, Luo D B, Lu C and Kuang X Y 2017 Phys. Chem. Chem. Phys. 19 25289
[71] Shakerzadeh E, Duong L V, Tahmasebi E and Nguyen M T 2019 Phys. Chem. Chem. Phys. 21 8933
[104] Zhang L H, Xia X X, Sun W G, Lu C, Kuang X Y, Chen B L and Maroulis G 2018 Sci. Rep. 8 6702
[72] Shao X, Qu X, Liu S, Yang L, Yang J, Liu X, Zhong X, Sun S, Vaitheeswaran G and Lv J 2019 RSC Adv. 9 2870
[105] Ju M, Lv J, Kuang X Y, Ding L P, Lu C, Wang J J, Jin Y Y and Maroulis G 2015 RSC Adv. 5 6560
[73] Li P, Sun G, Bai J, Wang W, Bao G and Lu C 2017 New J. Chem. 41 11208
[106] Ding L P, Shao P, Lu C, Zhang F H, Ding L and Yuan T L 2016 Phys. Chem. Chem. Phys. 18 23296
[74] Li P, Du X, Wang J J, Lu C and Chen H 2018 J. Phys. Chem. C 122 20000
[107] Lv J, Wang Y, Zhang L, Lin H, Zhao J and Ma Y 2015 Nanoscale 7 10482
[75] Chen B, Sun W, Kuang X, Lu C, Xia X, Shi H and Gutsev G L 2018 Phys. Chem. Chem. Phys. 20 30376
[108] Li H R, Liu H, Zhao X Y, Pei L, Chen N, Zan W Y, Lu H G, Wang Y K, Mu Y W and Li S D 2018 Phys. Chem. Chem. Phys. 20 25009
[76] Li W L, Jian T, Chen X, Chen T T, Lopez G V, Li J and Wang L S 2016 Angew. Chem. Int. Ed. 55 7358
[109] Huang X, Xu H G, Lu S, Su Y, King R B, Zhao J and Zheng W 2014 Nanoscale 6 14617
[77] Jian T, Li W L, Chen X, Chen T T, Lopez G V, Li J and Wang L S 2016 Chem. Sci. 7 7020
[110] Lu S J, Cao G J, Xu X L, Xu H G and Zheng W J 2016 Nanoscale 8 19769
[78] Popov I A, Jian T, Lopez G V, Boldyrev A I and Wang L S 2015 Nat. Commun. 6 8654
[111] Sun Q, Wang Q, Briere T M and Kawazoe Y 2002 J. Phys.: Condens. Matter 14 4503
[79] Jian T, Li W L, Popov I A, Lopez G V, Chen X, Boldyrev A I, Li J and Wang L S 2016 J. Chem. Phys. 144 154310
[112] Tang X, Sun W, Lu C, Kou L and Chen C 2019 Phys. Chem. Chem. Phys. 21 617
[80] Tam N M, Pham H T, Duong L V, Pham-Ho M P and Nguyen M T 2015 Phys. Chem. Chem. Phys. 17 3000
[81] Yoo S and Zeng X C 2006 J. Chem. Phys. 124 054304
[82] Bai J, Cui L F, Wang J, Yoo S, Li X, Jellinek J, Koehler C, Frauenheim T, Wang L S and Zeng X C 2006 J. Phys. Chem. A 110 908
[83] Lu S J, Xu H G, Xu X L and Zheng W J 2017 J. Phys. Chem. C 121 11851
[84] Yang B, Xu X L, Xu H G, Farooq U and Zheng W J 2019 Phys. Chem. Chem. Phys. 21 6207
[85] Kong X, Xu H G and Zheng W 2012 J. Chem. Phys. 137 064307
[86] Yang B, Xu H, Xu X and Zheng W 2018 J. Phys. Chem. A 122 9886
[87] Lu S J, Xu X L, Feng G, Xu H G and Zheng W J 2016 J. Phys. Chem. C 120 25628
[88] Lu S J, Xu X L, Cao G J, Xu H G and Zheng W J 2018 J. Chem. Phys. 149 174314
[89] Lu S J, Xu X L, Cao G J, Xu H G and Zheng W J 2018 J. Phys. Chem. C 122 2391
[90] Xing X, Wang J, Kuang X, Xia X, Lu C and Maroulis G 2016 Phys. Chem. Chem. Phys. 18 26177
[91] Lu B J, Li X T, Zhao Y J, Wang Z Y and Yang X B 2017 AIP Adv. 7 095023
[92] Jin Y, Lu S, Hermann A, Kuang X, Zhang C, Lu C, Xu H and Zheng W 2016 Sci. Rep. 6 30116
[93] Zhu B, Die D, Li R C, Lan H, Zheng B X and Li Z Q 2017 J. Alloys Compd. 696 402
[94] Zhang M, Zhang J, Gu T, Zhang H, Luo Y and Cao W 2015 J. Phys. Chem. A 119 3458
[95] Lu C, Li Q, Ma Y and Chen C 2017 Phys. Rev. Lett. 119 115503
[96] Lu C, Miao M and Ma Y 2013 J. Am. Chem. Soc. 135 14167
[97] Lu C and Chen C 2018 J. Phys. Chem. Lett. 9 2181
[98] Lu C, Amsler M and Chen C 2018 Phys. Rev. B 98 054102
[99] Tang X, Sun W, Gu Y, Lu C, Kou L and Chen C 2019 Phys. Rev. B 99 045445
[100] Jin S, Chen B, Kuang X, Lu C and Gutsev G L 2019 J. Phys.: Condens. Matter 31 485302
[101] Li P, Mei T, Lv L, Lu C, Wang W, Bao G and Gutsev G L 2017 J. Phys. Chem. A 121 6510
[102] Xia X, Zhang Z G, Xu H G, Kuang X, Lu C and Zheng W 2019 J. Phys. Chem. C 123 1931
[103] Shao P, Chen B L, Ding L P, Luo D B, Lu C and Kuang X Y 2017 Phys. Chem. Chem. Phys. 19 25289
[104] Zhang L H, Xia X X, Sun W G, Lu C, Kuang X Y, Chen B L and Maroulis G 2018 Sci. Rep. 8 6702
[105] Ju M, Lv J, Kuang X Y, Ding L P, Lu C, Wang J J, Jin Y Y and Maroulis G 2015 RSC Adv. 5 6560
[106] Ding L P, Shao P, Lu C, Zhang F H, Ding L and Yuan T L 2016 Phys. Chem. Chem. Phys. 18 23296
[107] Lv J, Wang Y, Zhang L, Lin H, Zhao J and Ma Y 2015 Nanoscale 7 10482
[108] Li H R, Liu H, Zhao X Y, Pei L, Chen N, Zan W Y, Lu H G, Wang Y K, Mu Y W and Li S D 2018 Phys. Chem. Chem. Phys. 20 25009
[109] Huang X, Xu H G, Lu S, Su Y, King R B, Zhao J and Zheng W 2014 Nanoscale 6 14617
[110] Lu S J, Cao G J, Xu X L, Xu H G and Zheng W J 2016 Nanoscale 8 19769
[111] Sun Q, Wang Q, Briere T M and Kawazoe Y 2002 J. Phys.: Condens. Matter 14 4503
[112] Tang X, Sun W, Lu C, Kou L and Chen C 2019 Phys. Chem. Chem. Phys. 21 617
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