价键优选法及其在纳米结构预测与物性研究中的应用

高翔; 陈晓波; 黎军; 李家明

doi:10.7498/aps.62.093601

摘要

本文论述价键优选法作为一种新颖的理论方法在材料结构预测与物性研究中的应用, 特别是在低维数纳米结构如团簇与纳米线研究中所展示的优势. 价键优选法以原子几何构型和电子云(主要是由费米能级附近的分子轨道组成, 即广义前线轨道)空间分布来合理决定纳米结构的稳定构型的选取. 本文以硅团簇为例说明价键优选法的特点, 以及锂、钠、铍、镁等金属团簇为例说明价键优选法在结构预测与材料物性随尺寸演化规律研究中的应用, 以锂离子在MoS纳米线中的吸附为例说明价键优选法在储能材料离子传导研究中的应用, 最后总结价键优选法的进一步发展方向.

关键词:

Abstract

The optimum valence bond scheme is a new theoretical method in generating the initial geometric configurations in molecular dynamics simulations of cluster systems. We will present the application of such a new method to the prediction of nano-structures and the study of matter properties, especially for the low-dimensional nano-structures, such as clusters and nano wires. The optimum valence bond scheme uses the atomic geometry of structures and the space distribution of the valence electrons (mainly the molecular orbitals near the Fermi levels, i.e., the generalized frontier orbitals) to determine the possible stable geometric configurations of nano-structures. Silicon clusters are used to demonstrate the features of the optimum valence bond scheme. Metallic clusters such as those of lithium, sodium, beryllium and magnesium are used as examples to illustrate the application of the scheme to the prediction of structures and the studies of the evolution of the material properties with the sizes of clusters. We will use the adsorption process of lithium ion and MoS nano wire to illustrate the application of the optimum valence bond scheme in the studies of the ionic conduction mechanism of the energy storage materials. We will finish the paper by summarizing the direction for further development of the optimum valence bond scheme.

Keywords:

作者及机构信息

1.
北京计算科学研究中心, 北京 100084;

2.
清华大学物理系原子分子纳米科学研究中心, 北京 100084;

3.
上海交通大学物理系中国激光聚变科学与应用协同创新中心, 上海 200240;

4.
中国科学院宁波材料技术与工程研究所, 宁波 315201

基金项目: 国家自然科学基金(批准号:11274035,11174301)、国家重点基础研究发展计划(973计划)(批准号:2010CB922900,2011CB921501,2012CB722700)、宁波市创新团队(批准号:2011B82005)、教育部科学技术研究重大项目基金(批准号:306020),国家高科技ICF项目和银河超级计算中心,北京应用物理与计算数学研究所资助的课题.

Authors and contacts

1.
Beijing Computational Science Research Center, Beijing 100084, China;

2.
Department of Physics and Center for Atomic and Molecular Nanosciences, Tsinghua University, Beijing 100084, China;

3.
Department of Physics and Joint Center for Inertial Fusion Science and Application of China, Shanghai Jiao Tong University, Shanghai 200240, China;

4.
Ningbo Institute of Material Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11274035, 11174301), the National Basic Research Program of China (Grant Nos. 2010CB922900, 2011CB921501, 2012CB722700), the Ningbo Key Innovation Team, China (Grant No. 2011B82005), the Foundation for Key Program of Ministry of Education, China (Grant No. 306020), the National High-Tech ICF Committee in China and the Yin-He Super-computer Center, Institute of Applied Physics and Mathematics, Beijing, China.

参考文献

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[8]	Yuan Z, He C L, Wang X L, Liu H T, Li J M 2005 Acta Phys. Sin. 54 628 (in Chinese) [袁喆, 何春龙, 王晓路, 刘海涛, 李家明 2005 54 628]
[9]	Shen X Y, Xu Y G, He C L, Liu H T, Li J M 2005 Eur. Phys. J. D 34 109
[10]	He C L, Yuan Z, Shen X Y, Xu Y G, Li J M 2006 Acta Phys. Sin. 55 162 (in Chinese) [何春龙, 袁喆, 申旭阳, 许雅歌, 李家明 2006 55 162]
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[12]	Plieth W 2008 Electrochemistry for Materials Science (Holland: Elsevier Inc.)
[13]	Kamaya N, Homma K, Yamakawa Y, Hirayama M, Kanno R, Yonemura M, Kamiyama T, Kato Y, Hama S, Kawamoto K, Mitsui A 2011 Nature Materials 10 682
[14]	Kohn W 1999 Rev. Mod. Phys. 71 1253
[15]	Bloch F 1928 Z. Physik 52 555
[16]	Hellmann H 1935 Phys. Rev. 56 340
[17]	Su C R, Li J M 2002 Science in China A 45 906
[18]	Jahn, H A, Teller E 1937 Proc. Roy. Soc. A 161 220
[19]	Renner R 1934 Z. Physik 92 172
[20]	Herzberg G, Teller E 1933 Z. Physik Chem. Leipzig B 21 410
[21]	Frisch M J, Trucks G W, Schlegel H B 2003 Gaussian03 Revision B05 (Pittsburgh: Gaussian Inc.)
[22]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23]	Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
[24]	Becke A D 1993 J. Chem. Phys. 98 5648
[25]	Lee C, Yang W T, Parr R G 1988 Phys. Rev. B 37 785
[26]	Lide D R 1998 CRC Handbook of Chemistry and Physics (79th Edition) (New York: Chemical Rubber Publishing Company)
[27]	Kittel C 2005 Introduction to solid state physics (8th Edition) (New York: John Wiley and Sons Ltd.)
[28]	Li Y F, Zhou Z, Zhang S B, Chen Z F 2008 J. Am. Chem. Soc. 130 16739
[29]	Chen X B, He J H, Srivastava D, Li J 2012 Appl. Phys. Lett. 100 263901
[30]	Bian X J, Zhu J, Liao L, Scanlon M D, Ge P Y, Ji C, Girault H H, Liu B H 2012 Electrochemistry Communications 22 128
[31]	Fang X P, Hua C X, Guo X W, Hu Y S, Wang Z X, Gao X P, Wu F, Wang J Z, Chen L Q 2012 Electrochimica Acta 81 155
[32]	Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nature Nanotechnology 6 147
[33]	Mak K F, Lee C G, Hone J, Shan J, Heinz T F 2010 Phys. Rev. Lett. 105 136805
[34]	Wannier G H 1937 Phys. Rev. 52 191
[35]	Smirnov V P, Evarestov R A, Usvyat D E 2002 International Journal of Quantum Chemistry 88 642
[36]	Evarestov R A, Smirnov V P, Usvyat D E 2005 Theor. Chem. Acc. 114 19
[37]	Marzari N, Vanderbilt D 1997 Phys. Rev. B 56 12847
[38]	Souza I, Marzari N, Vanderbilt D 2001 Phys. Rev. B 65 035109
[39]	Mostofi A A, Yates J R, Lee Y S, Souza I, Vanderbilt D, Marzari N 2008 Comput. Phys. Commun. 178 685

施引文献

[1]	Car R, Parrinello M 1985 Phys. Rev. Lett. 55 2471
[2]	Ohno K, Esfarjani K, Kawazoe Y 1999 Computational Materials Science (Berlin: Springer)
[3]	Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[4]	Wales D J 2003 Energy Landscapes (Cambridge: Cambridge University Press)
[5]	Deaven D M, Ho K M 1995 Phys. Rev. Lett. 75 288
[6]	Kresse G, Hafner J 2000 Surface Science 459 287
[7]	Xiang Y, Sun D Y, Gong X G 2000 J. Phys. Chem. A 104 2746
[8]	Yuan Z, He C L, Wang X L, Liu H T, Li J M 2005 Acta Phys. Sin. 54 628 (in Chinese) [袁喆, 何春龙, 王晓路, 刘海涛, 李家明 2005 54 628]
[9]	Shen X Y, Xu Y G, He C L, Liu H T, Li J M 2005 Eur. Phys. J. D 34 109
[10]	He C L, Yuan Z, Shen X Y, Xu Y G, Li J M 2006 Acta Phys. Sin. 55 162 (in Chinese) [何春龙, 袁喆, 申旭阳, 许雅歌, 李家明 2006 55 162]
[11]	Fukui K 1985 Chemical reaction and electronic orbit, Translated by Li R S (Beijing: Science Press) (in Chinese) [福井谦一 1985 化学反应与电子轨道, 李荣森译 (北京: 科学出版社)]
[12]	Plieth W 2008 Electrochemistry for Materials Science (Holland: Elsevier Inc.)
[13]	Kamaya N, Homma K, Yamakawa Y, Hirayama M, Kanno R, Yonemura M, Kamiyama T, Kato Y, Hama S, Kawamoto K, Mitsui A 2011 Nature Materials 10 682
[14]	Kohn W 1999 Rev. Mod. Phys. 71 1253
[15]	Bloch F 1928 Z. Physik 52 555
[16]	Hellmann H 1935 Phys. Rev. 56 340
[17]	Su C R, Li J M 2002 Science in China A 45 906
[18]	Jahn, H A, Teller E 1937 Proc. Roy. Soc. A 161 220
[19]	Renner R 1934 Z. Physik 92 172
[20]	Herzberg G, Teller E 1933 Z. Physik Chem. Leipzig B 21 410
[21]	Frisch M J, Trucks G W, Schlegel H B 2003 Gaussian03 Revision B05 (Pittsburgh: Gaussian Inc.)
[22]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23]	Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
[24]	Becke A D 1993 J. Chem. Phys. 98 5648
[25]	Lee C, Yang W T, Parr R G 1988 Phys. Rev. B 37 785
[26]	Lide D R 1998 CRC Handbook of Chemistry and Physics (79th Edition) (New York: Chemical Rubber Publishing Company)
[27]	Kittel C 2005 Introduction to solid state physics (8th Edition) (New York: John Wiley and Sons Ltd.)
[28]	Li Y F, Zhou Z, Zhang S B, Chen Z F 2008 J. Am. Chem. Soc. 130 16739
[29]	Chen X B, He J H, Srivastava D, Li J 2012 Appl. Phys. Lett. 100 263901
[30]	Bian X J, Zhu J, Liao L, Scanlon M D, Ge P Y, Ji C, Girault H H, Liu B H 2012 Electrochemistry Communications 22 128
[31]	Fang X P, Hua C X, Guo X W, Hu Y S, Wang Z X, Gao X P, Wu F, Wang J Z, Chen L Q 2012 Electrochimica Acta 81 155
[32]	Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nature Nanotechnology 6 147
[33]	Mak K F, Lee C G, Hone J, Shan J, Heinz T F 2010 Phys. Rev. Lett. 105 136805
[34]	Wannier G H 1937 Phys. Rev. 52 191
[35]	Smirnov V P, Evarestov R A, Usvyat D E 2002 International Journal of Quantum Chemistry 88 642
[36]	Evarestov R A, Smirnov V P, Usvyat D E 2005 Theor. Chem. Acc. 114 19
[37]	Marzari N, Vanderbilt D 1997 Phys. Rev. B 56 12847
[38]	Souza I, Marzari N, Vanderbilt D 2001 Phys. Rev. B 65 035109
[39]	Mostofi A A, Yates J R, Lee Y S, Souza I, Vanderbilt D, Marzari N 2008 Comput. Phys. Commun. 178 685

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