Electronic shell study of prolate Lin(n =15-17) clusters: Magnetic superatomic molecules

doi:10.1088/1674-1056/abb669

中国物理B ›› 2020, Vol. 29 ›› Issue (12): 125101-.doi: 10.1088/1674-1056/abb669

收稿日期:2020-08-03 修回日期:2020-08-25 接受日期:2020-09-09 出版日期:2020-12-01 发布日期:2020-12-02

Electronic shell study of prolate Li_n(n =15-17) clusters: Magnetic superatomic molecules

Lijuan Yan(闫丽娟)†, Jianmei Shao(邵健梅), and Yongqiang Li(李永强)‡

College of Electronics & Information Engineering, Guangdong Ocean University, Zhanjiang 524088, China

Received:2020-08-03 Revised:2020-08-25 Accepted:2020-09-09 Online:2020-12-01 Published:2020-12-02
Contact: ^†Corresponding author. E-mail: ylj_gdou@126.com ^‡Corresponding author. E-mail: lyq196399@163.com
Supported by:
Project supported by the PhD Starting Fund of Guangdong Ocean University (Grant No. 120702/R17077) and the National Natural Science Foundation of China (Grant No. 11704080).

摘要/Abstract

Abstract: The non-spherical lowest-lying Li_n (n=15-17) isomers were found with high symmetric compact structures, of which the stability was not rationalized in a previous report (J. Chem. Phys. 119 9444 (2003)). Based on the newly proposed super-valence bond model, the three prolate lithium clusters can be viewed as magnetic superatomic molecules, which are composed by sharing valence electron pairs and nuclei between two superatom units, namely, Li₁₀ or Li₁₁, and thus their stability can be given a good understanding. Molecular orbital and chemical bonding analysis clearly reveal that the Li_n (n=15-17) clusters with prolate shapes are magnetic superatomic molecules. Our work may aid in the developments of the cluster-assembled materials or superatom-bonds.

Key words: jellium model, geometry and electronic shells, magnetic properties, stability, electron delocalization

中图分类号: (Magnetic properties)

51.60.+a

31.15.ae (Electronic structure and bonding characteristics) 31.15.A- (Ab initio calculations) 31.15.xw (Valence bond calculations)

. [J]. 中国物理B, 2020, 29(12): 125101-.

Lijuan Yan(闫丽娟), Jianmei Shao(邵健梅), and Yongqiang Li(李永强). Electronic shell study of prolate Li_n(n =15-17) clusters: Magnetic superatomic molecules[J]. Chin. Phys. B, 2020, 29(12): 125101-.

参考文献

[1] Lewis G N J. Am. Chem. Soc. 38 762 DOI: 10.1021/ja02261a0021916
[2] Langmuir I Science 54 59 DOI: 10.1126/science.54.1386.591921
[3] Sidgwick N V and Bailey R W Proc. Roy. Soc. Lond. A 144 521 DOI: 10.2307/29355421934
[4] Mingos D M P J. Chem. Soc. Dalton Trans. 7 1163 DOI: 10.1039/DT97600011631976
[5] Wade K J. Chem. Soc. D 15 792 DOI: 10.1039/C297100007921971
[6] Randic M J. Am. Chem. Soc. 99 444 DOI: 10.1021/ja00444a0221977
[7] Stone A J Inorg. Chem. 20 563 DOI: 10.1021/ic50216a0491981
[8] Ekardt W Phys. Rev. B 29 1558 DOI: 10.1103/PhysRevB.29.15581984
[9] Knight W D, Clemenger K, de Heer W A, Saunders W A, Chou M Y and Cohen M L Phys. Rev. Lett. 52 2141 DOI: 10.1103/PhysRevLett.52.21411984
[10] Brack M Rev. Mod. Phys. 65 677 DOI: 10.1103/RevModPhys.65.6771993
[11] de Heer W A Rev. Mod. Phys. 65 611 DOI: 10.1103/RevModPhys.65.6111993
[12] Xu W W, Zhu B, Zeng X C and Gao Y Nat. Commun. 7 13574 DOI: 10.1038/ncomms135742016
[13] Walter M, Akola J, Lopez-Acevedo O, Jadzinsky P D, Calero G, Ackerson C J, Whetten R L, Grönbeck H and Häkkinen H Proc. Natl. Acad. Sci. USA 105 9157 DOI: 10.1073/pnas.08010011052008
[14] Zhu M, Aikens C M, Hollander F J, Schatz G C and Jin R J. Am. Chem. Soc. 130 5883 DOI: 10.1021/ja801173r2008
[15] Jiang D E, Whetten R L, Luo W and Dai S J. Phys. Chem. C 113 17291 DOI: 10.1021/jp90359372009
[16] Xie J, Zheng Y and Ying J Y J. Am. Chem. Soc. 131 888 DOI: 10.1021/ja806804u2009
[17] Jiang D E, Walter M and Akola J J. Phys. Chem. C 114 15883 DOI: 10.1021/jp90973422010
[18] Hakkinen H Nat. Chem. 4 443 DOI: 10.1038/nchem.13522012
[19] Clemenger K Phys. Rev. B 32 1359 DOI: 10.1103/PhysRevB.32.13591985
[20] Cheng L and Yang J J. Chem. Phys. 138 141101 DOI: 10.1063/1.48018602013
[21] Cheng L, Ren C, Zhang X and Yang J Nanoscale 5 1475 DOI: 10.1039/c2nr32888g2013
[22] Yuan Y, Cheng L and Yang J J. Phys. Chem. C 117 13276 DOI: 10.1021/jp402816b2013
[23] Yan L J. Phys. Chem. A 123 5517 DOI: 10.1021/acs.jpca.9b018552019
[24] Wang H and Cheng L Nanoscale 9 13209 DOI: 10.1039/C7NR03114A2017
[25] Liu L, Li P, Yuan L F, Cheng L and Yang J Nanoscale 8 12787 DOI: 10.1039/C6NR01998F2016
[26] Yan L, Cheng L and Yang J Chin. J. Chem. Phys. 28 476 DOI: 10.1063/1674-0068/28/cjcp15051052015
[27] Yan L, Cheng L and Yang J J. Phys. Chem. C 119 23274 DOI: 10.1021/acs.jpcc.5b079172015
[28] Lv J, Wang Y, Zhu L and Ma Y J. Chem. Phys. 137 084104 DOI: 10.1063/1.47467572012
[29] Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Scalmani G, Barone V, Mennucci B, Petersson G A, et al.2016 Gaussian 16, Revision B.01, Gaussian, Inc.: Wallingford, Ct.
[30] Perdew J P and Wang Y Phys. Rev. B 45 13244 DOI: 10.1103/PhysRevB.45.132441992
[31] Zhao Y and Truhlar D G J. Chem. Phys. 125 194101 DOI: 10.1063/1.23709932006
[32] Grimme S, Antony J, Ehrlich S and Krieg H J. Chem. Phys. 132 154104 DOI: 10.1063/1.33823442010
[33] Hay P J and Wadt W R J. Chem. Phys. 82 270 DOI: 10.1063/1.4487991985
[34] Lu T and Chen F J. Comput. Chem. 33 580 DOI: 10.1002/jcc.v33.52012
[35] Fournier R, Cheng J B Y and Wong A J. Chem. Phys. 119 9444 DOI: 10.1063/1.16152372003
[36] Dugourd P, Rayane D, Labastie P, Vezin B, Chevaleyre J and Broyer A M Chem. Phys. Lett. 197 433 DOI: 10.1016/0009-2614(92)85796-D1992
[37] Khanna S N, Rao B K and Jena P2002 Phys. Rev. B 65
[38] Gong X G and Zheng Q Q Phys. Rev. B 52 4756 DOI: 10.1103/PhysRevB.52.47561995
[39] Zhang X, Wang Y, Wang H, Lim A, Gantefoer G, Bowen K H, Reveles J U and Khanna S N J. Am. Chem. Soc. 135 4856 DOI: 10.1021/ja400830z2013
[40] Pradhan K, Reveles J U, Sen P and Khanna S N J. Chem. Phys. 132 124302 DOI: 10.1063/1.33677222010
[41] Medel V M, Reveles J U, Khanna S N, Chauhan V, Sen P and Castleman A W Proc. Natl. Acad. Sci. USA 108 10062 DOI: 10.1073/pnas.11001291082011
[42] Aguado A J. Phys. Chem. C 116 6841 DOI: 10.1021/jp21191792012
[43] Vasquez-Perez J M, Gamboa G U, Mejia-Rodriguez D, Alvarez-Ibarra A, Geudtner G, Calaminici P and Koster A M J. Phys. Chem. Lett. 6 4646 DOI: 10.1021/acs.jpclett.5b019832015
[44] Reber A C and Khanna S N Acc. Chem. Res. 50 255 DOI: 10.1021/acs.accounts.6b004642017
[45] Luo Z and Castleman A W Acc. Chem. Res. 47 2931 DOI: 10.1021/ar50015832014
[46] Zubarev D Y and Boldyrev A I Phys. Chem. Chem. Phys. 10 5207 DOI: 10.1039/b804083d2008

Electronic shell study of prolate Li_n(n =15-17) clusters: Magnetic superatomic molecules

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 5

Metrics

本文评价

推荐阅读 0

[1]	Tai Wang(王泰), Yongquan Guo(郭永权), and Cong Wang(王聪). Structure and magnetic properties of RAlSi (R=light rare earth)[J]. 中国物理B, 2021, 30(7): 75102-075102.
[2]	张云, 朱燮刚, 胡丙锋, 谭世勇, 谢东华, 冯卫, 刘琴, 张文, 刘瑜, 宋海峰, 罗丽珠, 张政军, 赖新春. Anisotropic and mutable magnetization in Kondo lattice CeSb₂[J]. 中国物理B, 2017, 26(6): 67102-067102.
[3]	张大伟, 徐正一, 周敏, 徐信业. Parameter analysis for a nuclear magnetic resonance gyroscope based on ^bf133Cs-¹²⁹Xe/¹³¹Xe[J]. 中国物理B, 2017, 26(2): 23201-023201.
[4]	H. Kakati, S. M. Borah. Study of hysteresis behavior in reactive sputtering of cylindrical magnetron plasma[J]. 中国物理B, 2015, 24(12): 125201-125201.
[5]	张栓勤. Study on the electromagnetic propertiesof a coated radar absorbent[J]. 中国物理B, 2012, 21(6): 65101-065101.