- 必威体育下载

姓名
邮箱
手机号码
标题
留言内容
验证码

Abstract

The geometrical and electronic structures of ConCm (n=15, m=1,2) clusters are investigated using spin-polarized DFT calculations. ConC (n=25) and ConC2 (n=14) clusters of their ground-state structures different. From n=3, two C atoms are located apart from each other, we think, it is an important reason for Co catalyze C in to single walled carbon nanotubes effectively. The total magnetic moment of ConC2 (n=25) are lower than those of ConC (n=25) clusters, and they both alternated with odd and even numbers. By comparing the fragmentation energies of neutral and charged ConC and ConC2 (n=15) clusters, we conclude that the single walled carbon nanotubes obtained in experiment is electropositive. This conclusion is in good agreement with that from expersimental model

Keywords:

Authors and contacts

1.
2.
3.
Funds:Project supported by the National Natural Science Foundation of China (Grant No. 10864005), the Scientific Research Foundation of the Higher Education Institutions of Xinjiang Province, China (Grant No. 050161), and the Foundation of University and College 2008 China (Grant No. 07.02.0419).

References

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]

Cited By

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]

[1]	Cao Qing-Song, Deng Kai-Ming.Theoretical studies of geometric and electronic structures of X@C20F20 (X=He, Ne, Ar, Kr). Acta Physica Sinica, 2016, 65(5): 056102.doi:10.7498/aps.65.056102
[2]	Lü Jin, Yang Li-Jun, Wang Yan-Fang, Ma Wen-Jin.Density functional theory study of structure characteristics and stabilities of Al2Sn(n=2-10) clusters. Acta Physica Sinica, 2014, 63(16): 163601.doi:10.7498/aps.63.163601
[3]	Chen Xuan, Yuan Yong-Bo, Deng Kai-Ming, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun.Density functional study on the geometric property of MnxSny(x=2,3,4; y=18,24,30). Acta Physica Sinica, 2012, 61(8): 083601.doi:10.7498/aps.61.083601
[4]	Yuan Jian-Mei, Hao Wen-Ping, Li Shun-Hui, Mao Yu-Liang.Density functional study on the adsorption of C atoms on Ni (111) surface. Acta Physica Sinica, 2012, 61(8): 087301.doi:10.7498/aps.61.087301
[5]	Tang Chun-Mei, Guo Wei, Zhu Wei-Hua, Liu Ming-Yi, Zhang Ai-Mei, Gong Jiang-Feng, Wang Hui.Density functional calculations of geomatric structure, electronic structure, stability, and magnetic properties of transitional atom endohedral unclassical fullerene M@C22(M=Sc,Ti, V, Cr, Mn, Fe, Co and Ni). Acta Physica Sinica, 2012, 61(2): 026101.doi:10.7498/aps.61.026101
[6]	Cao Qing-Song, Yuan Yong-Bo, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun, Deng Kai-Ming.Density functional study on the geometric and electronic properties of C80H80. Acta Physica Sinica, 2012, 61(10): 106101.doi:10.7498/aps.61.106101
[7]	Zhang Zhi-Long, Chen Yu-Hong, Ren Bao-Xing, Zhang Cai-Rong, Du Rui, Wang Wei-Chao.Density functional theory study on the structure and properties of (HMgN3)n(n=15) clusters. Acta Physica Sinica, 2011, 60(12): 123601.doi:10.7498/aps.60.123601
[8]	Zhang Xiu-Rong, Wu Li-Qing, Rao Qian.Theoretical study of electronic structure and optical properties of OsnN0,(n=1 6) clusters. Acta Physica Sinica, 2011, 60(8): 083601.doi:10.7498/aps.60.083601
[9]	Gao Hong, Zhu Wei-Hua, Tang Chun-Mei, Geng Fang-Fang, Yao Chang-Da, Xu Yun-Ling, Deng Kai-Ming.Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N2@C60. Acta Physica Sinica, 2010, 59(3): 1707-1711.doi:10.7498/aps.59.1707
[10]	Sun Jian-Min, Zhao Gao-Feng, Wang Xian-Wei, Yang Wen, Liu Yan, Wang Yuan-Xu.Study of structural and electronic properties of Cu-adsorbed (SiO2)n(n=1—8) clusters with the DFT. Acta Physica Sinica, 2010, 59(11): 7830-7837.doi:10.7498/aps.59.7830
[11]	Jin Rong, Chen Xiao-Hong.Structure and properties of ZrnPd clusters by density-functional theory. Acta Physica Sinica, 2010, 59(10): 6955-6962.doi:10.7498/aps.59.6955
[12]	Tang Hui-Shuai, Zhang Xiu-Rong, Gao Cong-Hua, Wu Li-Qing.The theory study of electronic structures and spectram properties of WnNim(n+m≤7; m=1, 2) clusters. Acta Physica Sinica, 2010, 59(8): 5429-5438.doi:10.7498/aps.59.5429
[13]	Tang Chun-Mei, Zhu Wei-Hua, Deng Kai-Ming.Density functional calculations on the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20. Acta Physica Sinica, 2009, 58(7): 4567-4572.doi:10.7498/aps.58.4567
[14]	Gu Juan, Wang Shan-Ying, Gou Bing-Cong.The geometrical structure, electronic structure and magnetism of bimetallic AunM2 （n=1,2; M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni） clusters. Acta Physica Sinica, 2009, 58(5): 3338-3351.doi:10.7498/aps.58.3338
[15]	Li Xi-Bo, Wang Hong-Yan, Luo Jiang-Shan, Wu Wei-Dong, Tang Yong-Jian.Density functional theory study of the geometry, stability and electronic properties of ScnO(n=1—9) clusters. Acta Physica Sinica, 2009, 58(9): 6134-6140.doi:10.7498/aps.58.6134
[16]	Chen Liang, Xu Can, Zhang Xiao-Fang.Electronic properties of MgO nanotube clusters studied with density functional theory. Acta Physica Sinica, 2009, 58(3): 1603-1607.doi:10.7498/aps.58.1603
[17]	Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Pu Zhong-Sheng.Density functional theory study of the structures and properties of (Li3N)n(n=1—5) clusters. Acta Physica Sinica, 2008, 57(7): 4174-4181.doi:10.7498/aps.57.4174
[18]	Li Xi-Bo, Luo Jiang-Shan, Guo Yun-Dong, Wu Wei-Dong, Wang Hong-Yan, Tang Yong-Jian.Density functional theory study of the stability, electronic and magnetic properties of Scn, Yn and Lan (n＝2—10) clusters. Acta Physica Sinica, 2008, 57(8): 4857-4865.doi:10.7498/aps.57.4857
[19]	Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Yuan Li-Hua, Li Yan-Long.Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters. Acta Physica Sinica, 2008, 57(10): 6265-6270.doi:10.7498/aps.57.6265
[20]	Chen Yu-Hong, Zhang Cai-Rong, Ma Jun.Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters. Acta Physica Sinica, 2006, 55(1): 171-178.doi:10.7498/aps.55.171

Catalog

Vol. 61, Issue 15 - 2012-08-05

Metrics

Abstract views:7522
PDF Downloads:475
Cited By:0

Search

Article

留言板

Abstract

Authors and contacts

References

Cited By

Catalog

Metrics

Authors

Referees

About Journal

About

Search

Article

留言板

Abstract

Authors and contacts

References

Cited By

Catalog

Metrics

Publishing process

Authors

Referees

About Journal

About