锗是重要的半导体材料之一,已被广泛应用于微电子工业领域中.本文利用密度泛函B3LYP方法,对AuGe+ (n=10～13)掺杂笼状团簇的结构、稳定性和光谱性质进行了理论研究.结果表明,每种团簇的基态结构都为Au原子内嵌的笼状构型,并且它们具有很强的平均键能和较高的配位数.通过对稳定的AuGe12+和AuGe13+团簇的红外和拉曼光谱进行理论模拟,找到了它们的特征吸收峰.并且,通过对这些团簇电子跃迁模式的研究,进一步探究Au原子掺杂团簇的光学效应.这些研究结果将为以后实验制备和表征提供重要的理论依据.
参考文献
| [1] | 易俊;陈鹏;马向阳;杨德仁.n型补偿直拉单晶硅的电子迁移率[J].材料科学与工程学报,2015(1):5-8,4. |
| [2] | 王慧娟;陈成;邓联文;江建军.硅晶体中点缺陷结合过程的分子动力学模拟[J].材料科学与工程学报,2007(2):298-300. |
| [3] | 李常青;周婷婷;梅欣丽;任晨星.化学刻蚀两步法制备硅纳米线[J].材料科学与工程学报,2013(4):495-497,502. |
| [4] | 白晓宇;郭群超;柳琴;庞宏杰;张滢清;李红波.PECVD法生长晶化硅薄膜的机理[J].材料科学与工程学报,2013(3):361-364,435. |
| [5] | Zhao, LZ;Lu, WC;Qin, W;Zang, QJ;Wang, CZ;Ho, KM.Fragmentation behavior of Ge-n clusters (2 <= n <= 33)[J].Chemical Physics Letters,20084/6(4/6):225-231. |
| [6] | Debashis Bandyopadhyay;Prasenjit Sen.Density Functional Investigation of Structure and Stability of Gen and GenNi (n ) 1-20) Clusters: Validity of the Electron Counting Rule[J].The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory,20104(4):1835-1842. |
| [7] | Akutsu M;Koyasu K;Atobe J;Miyajima K;Mitsui M;Nakajima A.Electronic properties of si and ge atoms doped in clusters: InnSim and InnGem[J].The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory,20074(4):573-577. |
| [8] | Junko Atobe;Kiichirou Koyasu;Shunsuke Furuse.Anion photoelectron spectroscopy of germanium and tin clusters containing a transition- or lanthanide-metal atom; MGe_n~- (n = 8-20) and MSn_n~- (n = 15-17) (M = Sc-V, Y-Nb, and Lu-Ta)[J].Physical chemistry chemical physics: PCCP,201226(26):9403-9410. |
| [9] | Lu J.;Nagase S..Metal-doped germanium clusters MGe(n)s at the sizes of n = 12 and 10: divergence of growth patterns from the MSin clusters[J].Chemical Physics Letters,20033-4(3-4):394-398. |
| [10] | Zhang X.;Gao Z.;Li GL..Laser ablation of Co/Ge mixtures: a new type of endohedral structure, a semiconductor cage trapping a metal atom[J].Rapid Communications in Mass Spectrometry: RCM,200117(17):1573-1576. |
| [11] | Xiao-Jun Li;Ke-He Su.Structure, stability and electronic property of the gold-doped germanium clusters: AuGe_n (n = 2-13)[J].Theoretical chemistry accounts,20095/6(5/6):345-354. |
| [12] | Zhao, WJ;Wang, YX.Geometries, stabilities, and electronic properties of FeGen (n=9-16) clusters: Density-functional theory investigations[J].Chemical Physics,20081/3(1/3):291-296. |
| [13] | Kapila, N.;Garg, I.;Jindal, V.K.;Sharma, H..First principle investigation into structural growth and magnetic properties in Ge _nCr clusters for n=1-13[J].Journal of Magnetism and Magnetic Materials,201218(18):2885-2893. |
| [14] | Stefan Grimme;Jens Antony;Stephan Ehrlich.A consistent and accurate ab initio parametrization of density functional dispersion correction DFT-D… for the 94 elements H-Pu[J].The Journal of Chemical Physics,201015(15):154104:1-154104:19. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%