First-principles calculations of small silicon clusters adsorbed on a graphite surface

被引：7

作者：

Wu, JH ^{[1
]}

Hagelberg, F

Sattler, K

机构：

[1] Jackson State Univ, Dept Phys Atmospher Sci & Gen Sci, Comp Ctr Mol Struct & Interact, Jackson, MS 39217 USA

[2] Univ Hawaii Manoa, Dept Phys, Honolulu, HI 96822 USA

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.72.085441

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and electronic properties of small Si-clusters adsorbed on the graphite (0001) surface are studied by density functional theory (DFT) within periodic boundary conditions. A 5-layer graphite slab is used to represent the graphite substrate. Maximum stability is encountered for particle site adsorption of the Si-clusters on the surface. This finding is attributed to the formation of covalent carbon-silicon bonds. As a consequence of the interaction between the substrate and the adsorbate, a distinct narrowing of the Si cluster energy gap is observed, in accordance with experimental results. Density of states (DOS) distributions are used for detailed band structure analysis of the system combined of Si-n clusters and a graphite substrate. Comparison is made with the analogous situation of the Na-n cluster adsorption on graphite.

引用

页数：8

共 50 条

[21] First-principles calculations of carbon nanotubes adsorbed on Si(001) [J].

Orellana, W ;

Miwa, RH ;

Fazzio, A .

PHYSICAL REVIEW LETTERS, 2003, 91 (16) :166802-166802

[22] First-Principles Study of NO Adsorbed Ni(100) Surface [J].

Mu, X. ;

Sun, X. ;

Li, H. M. ;

Ding, Z. J. .

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2010, 10 (11) :7336-7339

[23] The geometric and electronic structure of Xe-adsorbed Fe(001) surface by first-principles calculations [J].

Sun, X. ;

Yamauchi, Y. .

CHEMICAL PHYSICS LETTERS, 2011, 512 (1-3) :99-103

[24] First-principles calculations of the dielectric properties of silicon nanostructures [J].

Hamel, S. ;

Williamson, A. J. ;

Wilson, H. F. ;

Gygi, F. ;

Galli, G. ;

Ratner, E. ;

Wack, D. .

APPLIED PHYSICS LETTERS, 2008, 92 (04)

[25] Semiconducting Graphene on Silicon from First-Principles Calculations [J].

Dang, Xuejie ;

Dong, Huilong ;

Wang, Lu ;

Zhao, Yanfei ;

Guo, Zhenyu ;

Hou, Tingjun ;

Li, Youyong ;

Lee, Shuit-Tong .

ACS NANO, 2015, 9 (08) :8562-8568

[26] First-principles study of small palladium clusters on NiAl(110) alloy surface [J].

Wu, Ping ;

Cao, Gengyu ;

Tang, Fuling ;

Huang, Min .

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2013, 53 :7-13

[27] First-principles studies of isomerization processes of silicon clusters [J].

Tsetseris, L. ;

Hadjisavvas, G. ;

Pantelides, S. T. .

PHYSICAL REVIEW B, 2007, 76 (04)

[28] Heat transport in silicon from first-principles calculations [J].

Esfarjani, Keivan ;

Chen, Gang ;

Stokes, Harold T. .

PHYSICAL REVIEW B, 2011, 84 (08)

[29] Xenon atoms adsorption on graphite sheet: first-principles calculations [J].

Chen, XR ;

Zhou, XL ;

Zhu, J ;

Gou, QQ .

PHYSICS LETTERS A, 2003, 315 (05) :403-408

[30] First-principles calculations of bulk, surface and interfacial phases and properties of silicon graphite composites as anode materials for lithium ion batteries [J].

Guifo, Stephane B. Olou'ou ;

Mueller, Jonathan E. ;

Henriques, David ;

Markus, Torsten .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (16) :9432-9448

← 1 2 3 4 5 →