中国物理B ›› 2019, Vol. 28 ›› Issue (10): 103104-103104.doi: 10.1088/1674-1056/ab4274
• TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery • 上一篇 下一篇
Yonghong Tian(田永红), Weiguo Sun(孙伟国), Bole Chen(陈伯乐), Yuanyuan Jin(金圆圆), Cheng Lu(卢成)
收稿日期:
2019-07-31
修回日期:
2019-09-06
出版日期:
2019-10-05
发布日期:
2019-10-05
通讯作者:
Cheng Lu
E-mail:cheng.lu@unlv.edu,lucheng@cug.edu.cn
基金资助:
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
Received:
2019-07-31
Revised:
2019-09-06
Online:
2019-10-05
Published:
2019-10-05
Contact:
Cheng Lu
E-mail:cheng.lu@unlv.edu,lucheng@cug.edu.cn
Supported by:
摘要: 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.
中图分类号: (Ab initio calculations)
田永红, 孙伟国, 陈伯乐, 金圆圆, 卢成. Cluster structure prediction via CALYPSO method[J]. 中国物理B, 2019, 28(10): 103104-103104.
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[J]. Chin. Phys. B, 2019, 28(10): 103104-103104.
[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
doi: 10.1021/acs.inorgchem.7b02585 |
[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
doi: 10.1103/PhysRevLett.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
doi: 10.1021/acs.jpcc.5b09453 |
[2] |
Milleur M B, Matcha R L and Hayes E F 1974 J. Chem. Phys. 60 674
doi: 10.1063/1.1681092 |
[35] |
Xia X, Kuang X, Lu C, Jin Y, Xing X, Merino G and Hermann A 2016 J. Phys. Chem. A 120 7947
doi: 10.1021/acs.jpca.6b07322 |
[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
doi: 10.1038/ncomms13638 |
[36] |
Jin Y, Tian Y, Kuang X, Lu C, Cabellos J L, Mondal S and Merino G 2016 J. Phys. Chem. C 120 8399
doi: 10.1021/acs.jpcc.6b02225 |
[4] |
De Heer W A 1993 Rev. Mod. Phys. 65 611
doi: 10.1103/RevModPhys.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
doi: 10.1039/C5CP00728C |
[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
doi: 10.1021/ja027926m |
[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
doi: 10.1088/0953-8984/27/20/203203 |
[6] |
Roldan Cuenya B 2010 Thin Solid Films 518 3127
doi: 10.1016/j.tsf.2010.01.018 |
[39] |
Wang Y, Miao M, Lv J, Zhu L, Yin K, Liu H and Ma Y 2012 J. Chem. Phys. 137 224108
doi: 10.1063/1.4769731 |
[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
doi: 10.1007/s11244-007-0335-3 |
[40] |
Gao B, Gao P, Lu S, Lv J, Wang Y and Ma Y 2019 Sci. Bull. 64 301
doi: 10.1016/j.scib.2019.02.009 |
[8] |
Gao Y, Shao N, Pei Y, Chen Z F and Zeng X C 2011 ACS Nano 5 7818
doi: 10.1021/nn201817b |
[41] |
Metropolis N, Rosenbluth A W, Rosenbluth M N, Teller A H and Teller E 1953 J. Chem. Phys. 21 1087
doi: 10.1063/1.1699114 |
[9] |
Back S, Yeom M S and Jung Y 2015 ACS Catal. 5 5089
doi: 10.1021/acscatal.5b00462 |
[42] |
Sun W, Xia X, Lu C, Kuang X and Hermann A 2018 Phys. Chem. Chem. Phys. 20 23740
doi: 10.1039/C8CP03384F |
[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
doi: 10.1126/science.1088776 |
[43] |
Sung M W, Kawai R and Weare J H 1994 Phys. Rev. Lett. 73 3552
doi: 10.1103/PhysRevLett.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
doi: 10.1038/srep01775 |
[44] |
Gardet G, Rogemond F and Chermette H 1996 J. Chem. Phys. 105 9933
doi: 10.1063/1.472826 |
[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
doi: 10.1038/nchem.1095 |
[45] |
Jovan J K V and Gadre S R 2008 J. Chem. Phys. 129 164314
doi: 10.1063/1.2993169 |
[13] |
Choudhary T V and Goodman D W 2005 Appl. Catal. A-Gen. 291 32
doi: 10.1016/j.apcata.2005.01.049 |
[46] |
Centeno J and Fuentealba P 2011 Int. J. Quantum Chem. 111 1419
doi: 10.1002/qua.22860 |
[14] |
Yang H, Wang Y, Huang H, Gell L, Lehtovaara L, Malola S, Häkkinen H and Zheng N 2013 Nat. Commun. 4 2422
doi: 10.1038/ncomms3422 |
[47] |
Fournier R, Cheng J B Y and Wong A 2003 J. Chem. Phys. 119 9444
doi: 10.1063/1.1615237 |
[15] |
Johnson G E, Wang C, Priest T and Laskin J 2011 Anal. Chem. 83 8069
doi: 10.1021/ac202520p |
[48] |
Kostko O, Huber B, Moseler M and von Issendorff B 2007 Phys. Rev. Lett. 98 043401
doi: 10.1103/PhysRevLett.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
doi: 10.1021/jacs.7b12083 |
[49] |
Aguado A and López J M 2006 Phys. Rev. B 74 115403
doi: 10.1103/PhysRevB.74.115403 |
[17] |
He L, Gan Z, Xia N, Liao L and Wu Z 2019 Angew. Chem. Int. Ed. 58 9897
doi: 10.1002/anie.201900831 |
[50] |
Aguado A and Kostko O 2011 J. Chem. Phys. 134 164304
doi: 10.1063/1.3582911 |
[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
doi: 10.1002/ange.201813426 |
[51] |
Kohl C, Fischer B and Reinhard P G 1997 Phys. Rev. B 56 11149
doi: 10.1103/PhysRevB.56.11149 |
[19] |
Clayborne P A, Lopez-Acevedo O, Whetten R L, Gronbeck H and Hakkinen H 2011 J. Chem. Phys. 135 094701
doi: 10.1063/1.3632087 |
[52] |
Wu X, Zhao L, Jin J, Pan S, Li W, Jin X, Wang G, Zhou M and Frenking G 2018 Science 361 912
doi: 10.1126/science.aau0839 |
[20] |
Han Y K and Jung J 2008 J. Am. Chem. Soc. 130 2
doi: 10.1021/ja074225m |
[53] |
Diederich T, Döppner T, Braune J, Tiggesbäumker J and Meiwes-Broer K 2001 Phys. Rev. Lett. 86 4807
doi: 10.1103/PhysRevLett.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
doi: 10.1103/PhysRevLett.92.163401 |
[54] |
Xiao Y, Ju H X and Chen H Y 1999 Anal. Chim. Acta 391 73
doi: 10.1016/S0003-2670(99)00196-8 |
[22] |
Reber A C, Khanna S N and Castleman A W 2007 J. Am. Chem. Soc. 129 10189
doi: 10.1021/ja071647n |
[55] |
Gorin D J, Sherry B D and Toste F D 2008 Chem. Rev. 108 3351
doi: 10.1021/cr068430g |
[23] |
Kambe T, Haruta N, Imaoka T and Yamamoto K 2017 Nat. Commun. 8 2046
doi: 10.1038/s41467-017-02250-4 |
[56] |
Qin Z, Caruso J A, Lai B, Matusch A and Becker J S 2011 Metallomics 3 28
doi: 10.1039/C0MT00048E |
[24] |
Jena P and Sun Q 2018 Chem. Rev. 118 5755
doi: 10.1021/acs.chemrev.7b00524 |
[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
doi: 10.1021/acs.jpcc.7b09022 |
[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
doi: 10.1126/science.273.5282.1690 |
[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
doi: 10.1021/acs.jpca.5b03542 |
[26] |
N'Diaye A T, Gerber T, Busse C, Mysliveček J, Coraux J and Michely T 2009 New J. Phys. 11 103045
doi: 10.1088/1367-2630/11/10/103045 |
[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
doi: 10.1021/ja303268w |
[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
doi: 10.1038/srep15951 |
[60] |
Xing X, Hermann A, Kuang X, Ju M, Lu C, Jin Y, Xia X and Maroulis G 2016 Sci. Rep. 6 19656
doi: 10.1038/srep19656 |
[28] |
Zhu X L, Zeng X C, Lei Y A and Pan B 2004 J. Chem. Phys. 120 8985
doi: 10.1063/1.1690755 |
[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
doi: 10.1038/s41598-017-01444-6 |
[29] |
Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
doi: 10.1016/j.cpc.2012.05.008 |
[62] |
Jian T, Chen X, Li S D, Boldyrev A I, Li J and Wang L S 2019 Chem. Soc. Rev. 48 3550
doi: 10.1039/C9CS00233B |
[30] |
Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116
doi: 10.1103/PhysRevB.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
doi: 10.1021/ar400310g |
[31] |
Lv J, Wang Y, Zhu L and Ma Y 2012 J. Chem. Phys. 137 084104
doi: 10.1063/1.4746757 |
[64] |
Wang L S 2016 Int. Rev. Phys. Chem. 35 69
doi: 10.1080/0144235X.2016.1147816 |
[32] |
Sun W G, Wang J J, Lu C, Xia X X, Kuang X Y and Hermann A 2017 Inorg. Chem. 56 1241
doi: 10.1021/acs.inorgchem.6b02340 |
[65] |
Li W L, Chen X, Jian T, Chen T T, Li J and Wang L S 2017 Nat. Rev. Chem. 1 0071
doi: 10.1038/s41570-017-0071 |
[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
doi: 10.1021/acs.inorgchem.7b02585 |
[66] |
Lv J, Wang Y, Zhu L and Ma Y 2014 Nanoscale 6 11692
doi: 10.1039/C4NR01846J |
[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
doi: 10.1021/acs.jpcc.5b09453 |
[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
doi: 10.1039/C8NR09173K |
[35] |
Xia X, Kuang X, Lu C, Jin Y, Xing X, Merino G and Hermann A 2016 J. Phys. Chem. A 120 7947
doi: 10.1021/acs.jpca.6b07322 |
[68] |
Tian Y, Wei D, Jin Y, Barroso J, Lu C and Merino G 2019 Phys. Chem. Chem. Phys. 21 6935
doi: 10.1039/C9CP00201D |
[36] |
Jin Y, Tian Y, Kuang X, Lu C, Cabellos J L, Mondal S and Merino G 2016 J. Phys. Chem. C 120 8399
doi: 10.1021/acs.jpcc.6b02225 |
[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
doi: 10.1039/C5CP00728C |
[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
doi: 10.1088/0953-8984/27/20/203203 |
[70] |
Jin S, Chen B, Kuang X, Lu C, Sun W, Xia X and Gutsev G L 2019 J. Phys. Chem. C 123 6276
doi: 10.1021/acs.jpcc.9b00291 |
[39] |
Wang Y, Miao M, Lv J, Zhu L, Yin K, Liu H and Ma Y 2012 J. Chem. Phys. 137 224108
doi: 10.1063/1.4769731 |
[71] |
Shakerzadeh E, Duong L V, Tahmasebi E and Nguyen M T 2019 Phys. Chem. Chem. Phys. 21 8933
doi: 10.1039/C9CP00892F |
[40] |
Gao B, Gao P, Lu S, Lv J, Wang Y and Ma Y 2019 Sci. Bull. 64 301
doi: 10.1016/j.scib.2019.02.009 |
[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
doi: 10.1039/C8RA09143A |
[41] |
Metropolis N, Rosenbluth A W, Rosenbluth M N, Teller A H and Teller E 1953 J. Chem. Phys. 21 1087
doi: 10.1063/1.1699114 |
[73] |
Li P, Sun G, Bai J, Wang W, Bao G and Lu C 2017 New J. Chem. 41 11208
doi: 10.1039/C7NJ02377D |
[42] |
Sun W, Xia X, Lu C, Kuang X and Hermann A 2018 Phys. Chem. Chem. Phys. 20 23740
doi: 10.1039/C8CP03384F |
[74] |
Li P, Du X, Wang J J, Lu C and Chen H 2018 J. Phys. Chem. C 122 20000
doi: 10.1021/acs.jpcc.8b05759 |
[43] |
Sung M W, Kawai R and Weare J H 1994 Phys. Rev. Lett. 73 3552
doi: 10.1103/PhysRevLett.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
doi: 10.1039/C8CP05725G |
[44] |
Gardet G, Rogemond F and Chermette H 1996 J. Chem. Phys. 105 9933
doi: 10.1063/1.472826 |
[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
doi: 10.1002/anie.201601548 |
[45] |
Jovan J K V and Gadre S R 2008 J. Chem. Phys. 129 164314
doi: 10.1063/1.2993169 |
[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
doi: 10.1039/C6SC02623K |
[46] |
Centeno J and Fuentealba P 2011 Int. J. Quantum Chem. 111 1419
doi: 10.1002/qua.22860 |
[78] |
Popov I A, Jian T, Lopez G V, Boldyrev A I and Wang L S 2015 Nat. Commun. 6 8654
doi: 10.1038/ncomms9654 |
[47] |
Fournier R, Cheng J B Y and Wong A 2003 J. Chem. Phys. 119 9444
doi: 10.1063/1.1615237 |
[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
doi: 10.1063/1.4946796 |
[48] |
Kostko O, Huber B, Moseler M and von Issendorff B 2007 Phys. Rev. Lett. 98 043401
doi: 10.1103/PhysRevLett.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
doi: 10.1039/C4CP04279D |
[49] |
Aguado A and López J M 2006 Phys. Rev. B 74 115403
doi: 10.1103/PhysRevB.74.115403 |
[81] |
Yoo S and Zeng X C 2006 J. Chem. Phys. 124 054304
doi: 10.1063/1.2165181 |
[50] |
Aguado A and Kostko O 2011 J. Chem. Phys. 134 164304
doi: 10.1063/1.3582911 |
[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
doi: 10.1021/jp055874s |
[51] |
Kohl C, Fischer B and Reinhard P G 1997 Phys. Rev. B 56 11149
doi: 10.1103/PhysRevB.56.11149 |
[83] |
Lu S J, Xu H G, Xu X L and Zheng W J 2017 J. Phys. Chem. C 121 11851
doi: 10.1021/acs.jpcc.7b01904 |
[52] |
Wu X, Zhao L, Jin J, Pan S, Li W, Jin X, Wang G, Zhou M and Frenking G 2018 Science 361 912
doi: 10.1126/science.aau0839 |
[84] |
Yang B, Xu X L, Xu H G, Farooq U and Zheng W J 2019 Phys. Chem. Chem. Phys. 21 6207
doi: 10.1039/C8CP07734G |
[53] |
Diederich T, Döppner T, Braune J, Tiggesbäumker J and Meiwes-Broer K 2001 Phys. Rev. Lett. 86 4807
doi: 10.1103/PhysRevLett.86.4807 |
[85] |
Kong X, Xu H G and Zheng W 2012 J. Chem. Phys. 137 064307
doi: 10.1063/1.4742065 |
[54] |
Xiao Y, Ju H X and Chen H Y 1999 Anal. Chim. Acta 391 73
doi: 10.1016/S0003-2670(99)00196-8 |
[86] |
Yang B, Xu H, Xu X and Zheng W 2018 J. Phys. Chem. A 122 9886
doi: 10.1021/acs.jpca.8b10588 |
[55] |
Gorin D J, Sherry B D and Toste F D 2008 Chem. Rev. 108 3351
doi: 10.1021/cr068430g |
[87] |
Lu S J, Xu X L, Feng G, Xu H G and Zheng W J 2016 J. Phys. Chem. C 120 25628
doi: 10.1021/acs.jpcc.6b08598 |
[56] |
Qin Z, Caruso J A, Lai B, Matusch A and Becker J S 2011 Metallomics 3 28
doi: 10.1039/C0MT00048E |
[88] |
Lu S J, Xu X L, Cao G J, Xu H G and Zheng W J 2018 J. Chem. Phys. 149 174314
doi: 10.1063/1.5052559 |
[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
doi: 10.1021/acs.jpcc.7b09022 |
[89] |
Lu S J, Xu X L, Cao G J, Xu H G and Zheng W J 2018 J. Phys. Chem. C 122 2391
doi: 10.1021/acs.jpcc.7b10906 |
[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
doi: 10.1021/acs.jpca.5b03542 |
[90] |
Xing X, Wang J, Kuang X, Xia X, Lu C and Maroulis G 2016 Phys. Chem. Chem. Phys. 18 26177
doi: 10.1039/C6CP05571K |
[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
doi: 10.1021/ja303268w |
[91] |
Lu B J, Li X T, Zhao Y J, Wang Z Y and Yang X B 2017 AIP Adv. 7 095023
doi: 10.1063/1.5000792 |
[60] |
Xing X, Hermann A, Kuang X, Ju M, Lu C, Jin Y, Xia X and Maroulis G 2016 Sci. Rep. 6 19656
doi: 10.1038/srep19656 |
[92] |
Jin Y, Lu S, Hermann A, Kuang X, Zhang C, Lu C, Xu H and Zheng W 2016 Sci. Rep. 6 30116
doi: 10.1038/srep30116 |
[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
doi: 10.1038/s41598-017-01444-6 |
[93] |
Zhu B, Die D, Li R C, Lan H, Zheng B X and Li Z Q 2017 J. Alloys Compd. 696 402
doi: 10.1016/j.jallcom.2016.11.324 |
[62] |
Jian T, Chen X, Li S D, Boldyrev A I, Li J and Wang L S 2019 Chem. Soc. Rev. 48 3550
doi: 10.1039/C9CS00233B |
[94] |
Zhang M, Zhang J, Gu T, Zhang H, Luo Y and Cao W 2015 J. Phys. Chem. A 119 3458
doi: 10.1021/jp511575y |
[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
doi: 10.1021/ar400310g |
[95] |
Lu C, Li Q, Ma Y and Chen C 2017 Phys. Rev. Lett. 119 115503
doi: 10.1103/PhysRevLett.119.115503 |
[64] |
Wang L S 2016 Int. Rev. Phys. Chem. 35 69
doi: 10.1080/0144235X.2016.1147816 |
[96] |
Lu C, Miao M and Ma Y 2013 J. Am. Chem. Soc. 135 14167
doi: 10.1021/ja404854x |
[65] |
Li W L, Chen X, Jian T, Chen T T, Li J and Wang L S 2017 Nat. Rev. Chem. 1 0071
doi: 10.1038/s41570-017-0071 |
[97] |
Lu C and Chen C 2018 J. Phys. Chem. Lett. 9 2181
doi: 10.1021/acs.jpclett.8b00947 |
[66] |
Lv J, Wang Y, Zhu L and Ma Y 2014 Nanoscale 6 11692
doi: 10.1039/C4NR01846J |
[98] |
Lu C, Amsler M and Chen C 2018 Phys. Rev. B 98 054102
doi: 10.1103/PhysRevB.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
doi: 10.1039/C8NR09173K |
[99] |
Tang X, Sun W, Gu Y, Lu C, Kou L and Chen C 2019 Phys. Rev. B 99 045445
doi: 10.1103/PhysRevB.99.045445 |
[68] |
Tian Y, Wei D, Jin Y, Barroso J, Lu C and Merino G 2019 Phys. Chem. Chem. Phys. 21 6935
doi: 10.1039/C9CP00201D |
[100] |
Jin S, Chen B, Kuang X, Lu C and Gutsev G L 2019 J. Phys.: Condens. Matter 31 485302
doi: 10.1088/1361-648X/ab3b2b |
[101] |
Li P, Mei T, Lv L, Lu C, Wang W, Bao G and Gutsev G L 2017 J. Phys. Chem. A 121 6510
doi: 10.1021/acs.jpca.7b06123 |
[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
doi: 10.1021/acs.jpcc.9b00291 |
[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
doi: 10.1039/C7CP03776G |
[71] |
Shakerzadeh E, Duong L V, Tahmasebi E and Nguyen M T 2019 Phys. Chem. Chem. Phys. 21 8933
doi: 10.1039/C9CP00892F |
[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
doi: 10.1038/s41598-018-25027-1 |
[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
doi: 10.1039/C8RA09143A |
[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
doi: 10.1039/C4RA12259C |
[73] |
Li P, Sun G, Bai J, Wang W, Bao G and Lu C 2017 New J. Chem. 41 11208
doi: 10.1039/C7NJ02377D |
[106] |
Ding L P, Shao P, Lu C, Zhang F H, Ding L and Yuan T L 2016 Phys. Chem. Chem. Phys. 18 23296
doi: 10.1039/C6CP03077G |
[74] |
Li P, Du X, Wang J J, Lu C and Chen H 2018 J. Phys. Chem. C 122 20000
doi: 10.1021/acs.jpcc.8b05759 |
[107] |
Lv J, Wang Y, Zhang L, Lin H, Zhao J and Ma Y 2015 Nanoscale 7 10482
doi: 10.1039/C5NR01659B |
[75] |
Chen B, Sun W, Kuang X, Lu C, Xia X, Shi H and Gutsev G L 2018 Phys. Chem. Chem. Phys. 20 30376
doi: 10.1039/C8CP05725G |
[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
doi: 10.1039/C8CP04602F |
[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
doi: 10.1002/anie.201601548 |
[109] |
Huang X, Xu H G, Lu S, Su Y, King R B, Zhao J and Zheng W 2014 Nanoscale 6 14617
doi: 10.1039/C4NR03130J |
[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
doi: 10.1039/C6SC02623K |
[110] |
Lu S J, Cao G J, Xu X L, Xu H G and Zheng W J 2016 Nanoscale 8 19769
doi: 10.1039/C6NR07480D |
[78] |
Popov I A, Jian T, Lopez G V, Boldyrev A I and Wang L S 2015 Nat. Commun. 6 8654
doi: 10.1038/ncomms9654 |
[111] |
Sun Q, Wang Q, Briere T M and Kawazoe Y 2002 J. Phys.: Condens. Matter 14 4503
doi: 10.1088/0953-8984/14/17/320 |
[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
doi: 10.1063/1.4946796 |
[112] |
Tang X, Sun W, Lu C, Kou L and Chen C 2019 Phys. Chem. Chem. Phys. 21 617
doi: 10.1039/C8CP05778H |
[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
doi: 10.1039/C4CP04279D |
[81] |
Yoo S and Zeng X C 2006 J. Chem. Phys. 124 054304
doi: 10.1063/1.2165181 |
[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
doi: 10.1021/jp055874s |
[83] |
Lu S J, Xu H G, Xu X L and Zheng W J 2017 J. Phys. Chem. C 121 11851
doi: 10.1021/acs.jpcc.7b01904 |
[84] |
Yang B, Xu X L, Xu H G, Farooq U and Zheng W J 2019 Phys. Chem. Chem. Phys. 21 6207
doi: 10.1039/C8CP07734G |
[85] |
Kong X, Xu H G and Zheng W 2012 J. Chem. Phys. 137 064307
doi: 10.1063/1.4742065 |
[86] |
Yang B, Xu H, Xu X and Zheng W 2018 J. Phys. Chem. A 122 9886
doi: 10.1021/acs.jpca.8b10588 |
[87] |
Lu S J, Xu X L, Feng G, Xu H G and Zheng W J 2016 J. Phys. Chem. C 120 25628
doi: 10.1021/acs.jpcc.6b08598 |
[88] |
Lu S J, Xu X L, Cao G J, Xu H G and Zheng W J 2018 J. Chem. Phys. 149 174314
doi: 10.1063/1.5052559 |
[89] |
Lu S J, Xu X L, Cao G J, Xu H G and Zheng W J 2018 J. Phys. Chem. C 122 2391
doi: 10.1021/acs.jpcc.7b10906 |
[90] |
Xing X, Wang J, Kuang X, Xia X, Lu C and Maroulis G 2016 Phys. Chem. Chem. Phys. 18 26177
doi: 10.1039/C6CP05571K |
[91] |
Lu B J, Li X T, Zhao Y J, Wang Z Y and Yang X B 2017 AIP Adv. 7 095023
doi: 10.1063/1.5000792 |
[92] |
Jin Y, Lu S, Hermann A, Kuang X, Zhang C, Lu C, Xu H and Zheng W 2016 Sci. Rep. 6 30116
doi: 10.1038/srep30116 |
[93] |
Zhu B, Die D, Li R C, Lan H, Zheng B X and Li Z Q 2017 J. Alloys Compd. 696 402
doi: 10.1016/j.jallcom.2016.11.324 |
[94] |
Zhang M, Zhang J, Gu T, Zhang H, Luo Y and Cao W 2015 J. Phys. Chem. A 119 3458
doi: 10.1021/jp511575y |
[95] |
Lu C, Li Q, Ma Y and Chen C 2017 Phys. Rev. Lett. 119 115503
doi: 10.1103/PhysRevLett.119.115503 |
[96] |
Lu C, Miao M and Ma Y 2013 J. Am. Chem. Soc. 135 14167
doi: 10.1021/ja404854x |
[97] |
Lu C and Chen C 2018 J. Phys. Chem. Lett. 9 2181
doi: 10.1021/acs.jpclett.8b00947 |
[98] |
Lu C, Amsler M and Chen C 2018 Phys. Rev. B 98 054102
doi: 10.1103/PhysRevB.98.054102 |
[99] |
Tang X, Sun W, Gu Y, Lu C, Kou L and Chen C 2019 Phys. Rev. B 99 045445
doi: 10.1103/PhysRevB.99.045445 |
[100] |
Jin S, Chen B, Kuang X, Lu C and Gutsev G L 2019 J. Phys.: Condens. Matter 31 485302
doi: 10.1088/1361-648X/ab3b2b |
[101] |
Li P, Mei T, Lv L, Lu C, Wang W, Bao G and Gutsev G L 2017 J. Phys. Chem. A 121 6510
doi: 10.1021/acs.jpca.7b06123 |
[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
doi: 10.1039/C7CP03776G |
[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
doi: 10.1038/s41598-018-25027-1 |
[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
doi: 10.1039/C4RA12259C |
[106] |
Ding L P, Shao P, Lu C, Zhang F H, Ding L and Yuan T L 2016 Phys. Chem. Chem. Phys. 18 23296
doi: 10.1039/C6CP03077G |
[107] |
Lv J, Wang Y, Zhang L, Lin H, Zhao J and Ma Y 2015 Nanoscale 7 10482
doi: 10.1039/C5NR01659B |
[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
doi: 10.1039/C8CP04602F |
[109] |
Huang X, Xu H G, Lu S, Su Y, King R B, Zhao J and Zheng W 2014 Nanoscale 6 14617
doi: 10.1039/C4NR03130J |
[110] |
Lu S J, Cao G J, Xu X L, Xu H G and Zheng W J 2016 Nanoscale 8 19769
doi: 10.1039/C6NR07480D |
[111] |
Sun Q, Wang Q, Briere T M and Kawazoe Y 2002 J. Phys.: Condens. Matter 14 4503
doi: 10.1088/0953-8984/14/17/320 |
[112] |
Tang X, Sun W, Lu C, Kou L and Chen C 2019 Phys. Chem. Chem. Phys. 21 617
doi: 10.1039/C8CP05778H |
[1] | 童群超, 吕健, 高朋越, 王彦超. The CALYPSO methodology for structure prediction[J]. 中国物理B, 2019, 28(10): 106105-106105. |
[2] | 唐程, Gurpreet Kour, 杜爱军. Recent progress on the prediction of two-dimensional materials using CALYPSO[J]. 中国物理B, 2019, 28(10): 107306-107306. |
[3] | 许洪光, 吴苗苗, 张增光, 孙强, 郑卫军. Structural and bonding properties of ScSin- (n=2~6) clusters: photoelectron spectroscopy and density functional calculations[J]. 中国物理B, 2011, 20(4): 43102-043102. |
|