Please wait a minute...
Chin. Phys. B, 2012, Vol. 21(3): 033101    DOI: 10.1088/1674-1056/21/3/033101
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Density functional theory study of MgnNi2 (n=1–6) clusters

Li Jinga,Liu Xiao-Yonga,Zhu Zheng-Heb,Sheng Yonga
1. College of Material Science and Engineering, Sichuan University, Chengdu 610065, China;
2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract  The geometries of MgnNi2 (n=1-6) clusters are studied by using the hybrid density functional theory (B3LYP) with LANL2DZ basis sets. For the ground-state structures of MgnNi2 clusters, the stabilities and the electronic properties are investigated. The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms. The average binding energies have a growing tendency while the energy gaps have a declining tendency. In addition, the ionization energies exhibit an odd-even oscillation feature. We also conclude that n=3, 5 are the magic numbers of the MgnNi2 clusters. The Mg3 Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the Mg4Ni2 cluster exhibits a higher chemical activity.
Keywords:  MgnNi2 clusters      density functional theory      geometrical structures      stability     
Received:  13 April 2011      Published:  15 February 2012
PACS:  31.15.A- (Ab initio calculations)  
  36.40.Vz (Optical properties of clusters)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10676022).
Corresponding Authors:  Sheng Yong,shengyong69@163.com     E-mail:  shengyong69@163.com

Cite this article: 

Li Jing,Liu Xiao-Yong,Zhu Zheng-He,Sheng Yong Density functional theory study of MgnNi2 (n=1–6) clusters 2012 Chin. Phys. B 21 033101

[1] Ge G X, Yan H X, Jing Q and Zhang J J 2011 Acta Phys. Sin. 60 033101 (in Chinese)
[2] Qi K T, Mao H P, Wang H Y and Sheng Y 2010 Chin. Phys. B 19 033602
[3] Zhao J J 2001 Phys. Rev. A 64 043204
[4] Salahub D R 1987 Adv. Chem. Phys. 69 447
[5] Liu Z F, Lei X L, Liu L R, Liu H Y and Zhu H J 2011 Chin. Phys. B 20 023101
[6] Calaminici P 2004 Chem. Phys. Lett. 387 253
[7] Jackson K A 1993 Phys. Rev. B 47 9715
[8] Yang M, Jackson K A, Koehler C, Frauenheim T and Jellinek J 2006 J. Chem. Phys. 124 024308
[9] Jin R and Chen X H 2010 Acta Phys. Sin. 59 6955 (in Chinese)
[10] Jaque P and Toro-Labb? A 2004 J. Phys. Chem. B 108 2568
[11] Che X F and Chen H S 2011 Acta Phys. Sin. 60 043601 (in Chinese)
[12] Zhang X R, Gao C H, Wu L Q and Tang H S 2010 Acta Phys. Sin. 59 5429 (in Chinese)
[13] Jellinek J and Acioli P H 2002 J. Phys. Chem. A 106 10919
[14] Kumar V and Car R 1991 Z. Phys. D 19 177
[15] Reuses F A, Khanna S N and Brenel S 1995 Phys. Rev. B 52 11650
[16] Luo C L, Zhou T H and Zhang Y 2000 Acta Phys. Sin. 49 54 (in Chinese)
[17] Zhang X R, Gao C H and Liu X F 2009 Journal of Jiangsu University of Science and Technology 23 468 (in Chinese)
[18] Frisch M J, Trucks G W and Schlegel H B 2003 Gaussian 03 (Revision A.7, Gaussian, Inc., Pittsburgh, PA)
[19] Ruette F, Sanchez M, Anez R, Bermubez A and Sierraalta A 2005 J. Mole. Struct. Theochem 729 26
[20] Morse M D 1986 Chem. Rev. 86 1049
[21] Kumar V and Car R 1991 Phys. Rev. B 44 8243
[1] Two ultra-stable novel allotropes of tellurium few-layers
Changlin Yan(严长林), Cong Wang(王聪), Linwei Zhou(周霖蔚), Pengjie Guo(郭朋杰), Kai Liu(刘凯), Zhong-Yi Lu(卢仲毅), Zhihai Cheng(程志海), Yang Chai(柴扬), Anlian Pan(潘安练), Wei Ji(季威). Chin. Phys. B, 2020, 29(9): 097103.
[2] Vanadium based XVO3 (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations
N A Noor, Nosheen Mushahid, Aslam Khan, Nessrin A. Kattan, Asif Mahmood, Shahid M. Ramay. Chin. Phys. B, 2020, 29(9): 097101.
[3] Study of optical clocks based on ultracold 171Yb atoms
Di Ai(艾迪), Hao Qiao(谯皓), Shuang Zhang(张爽), Li-Meng Luo(骆莉梦), Chang-Yue Sun(孙常越), Sheng Zhang(张胜), Cheng-Quan Peng(彭成权), Qi-Chao Qi(齐启超), Tao-Yun Jin(金涛韫), Min Zhou(周敏), Xin-Ye Xu(徐信业). Chin. Phys. B, 2020, 29(9): 090601.
[4] Experimental investigation on the properties of liquid film breakup induced by shock waves
Xianzhao Song(宋先钊), Bin Li(李斌), Lifeng Xie(解立峰). Chin. Phys. B, 2020, 29(8): 086201.
[5] Thermal stability of magnetron sputtering Ge-Ga-S films
Lei Niu(牛磊), Yimin Chen(陈益敏), Xiang Shen(沈祥), Tiefeng Xu(徐铁峰). Chin. Phys. B, 2020, 29(8): 087803.
[6] Tilt adjustment for a portable absolute atomic gravimeter
Hong-Tai Xie(谢宏泰), Bin Chen(陈斌), Jin-Bao Long(龙金宝), Chun Xue(薛春), Luo-Kan Chen(陈泺侃), Shuai Chen(陈帅). Chin. Phys. B, 2020, 29(7): 073701.
[7] A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloys
Songül Taran, Ali Kemal Garip, Haydar Arslan. Chin. Phys. B, 2020, 29(7): 077801.
[8] A transportable optical lattice clock at the National Time Service Center
De-Huan Kong(孔德欢), Zhi-Hui Wang(王志辉), Feng Guo(郭峰), Qiang Zhang(张强), Xiao-Tong Lu(卢晓同), Ye-Bing Wang(王叶兵), Hong Chang(常宏). Chin. Phys. B, 2020, 29(7): 070602.
[9] Progress on the 40Ca+ ion optical clock
Baolin Zhang(张宝林), Yao Huang(黄垚), Huaqing Zhang(张华青), Yanmei Hao(郝艳梅), Mengyan Zeng(曾孟彦), Hua Guan(管桦), Kelin Gao(高克林). Chin. Phys. B, 2020, 29(7): 074209.
[10] Structural evolution and magnetic properties of ScLin (n=2-13) clusters: A PSO and DFT investigation
Lu Li(栗潞), Xiu-Hua Cui(崔秀花), Hai-Bin Cao(曹海宾), Yi Jiang(姜轶), Hai-Ming Duan(段海明), Qun Jing(井群), Jing Liu(刘静), Qian Wang(王倩). Chin. Phys. B, 2020, 29(7): 077101.
[11] Gd impurity effect on the magnetic and electronic properties of hexagonal Sr ferrites: A case study by DFT
Masomeh Taghipour, Mohammad Yousefi, Reza Fazaeli, Masoud Darvishganji. Chin. Phys. B, 2020, 29(7): 077505.
[12] Construction of monolayer IrTe2 and the structural transition under low temperatures
Aiwei Wang(王爱伟), Ziyuan Liu(刘子媛), Jinbo Pan(潘金波), Qiaochu Li(李乔楚), Geng Li(李更), Qing Huan(郇庆), Shixuan Du(杜世萱), Hong-Jun Gao(高鸿钧). Chin. Phys. B, 2020, 29(7): 078102.
[13] Energy transfer, luminescence properties, and thermal stability of color tunable barium pyrophosphate phosphors
Meng-Jiao Xu(徐梦姣), Su-Xia Li(李素霞), Chen-Chen Ji(季辰辰), Wan-Xia Luo(雒晚霞), Lu-Xiang Wang(王鲁香). Chin. Phys. B, 2020, 29(6): 063301.
[14] A novel class of two-dimensional chaotic maps with infinitely many coexisting attractors
Li-Ping Zhang(张丽萍), Yang Liu(刘洋), Zhou-Chao Wei(魏周超), Hai-Bo Jiang(姜海波), Qin-Sheng Bi(毕勤胜). Chin. Phys. B, 2020, 29(6): 060501.
[15] Solid angle car following model
Dongfang Ma(马东方), Yueyi Han(韩月一), Sheng Jin(金盛). Chin. Phys. B, 2020, 29(6): 060504.
No Suggested Reading articles found!