The bonding sites and structure of C60 on the Si(100) surface

被引：36

作者：

Godwin, PD ^{[1
]}

Kenny, SD ^{[1
]}

Smith, R ^{[1
]}

机构：

[1] Univ Loughborough, Inst Math Sci, Loughborough LE11 3TU, Leics, England

来源：

SURFACE SCIENCE | 2003年 / 529卷 / 1-2期

关键词：

computer simulations; density functional calculations; chemisorption; silicon; fullerenes;

D O I：

10.1016/S0039-6028(03)00074-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The possible structures of C-60 on the Si(100) surface have been investigated using ab initio total energy minimisations. The results show that fullerenes bond to the silicon surface by breaking carbon-carbon double bonds. One electron from the broken bond is contributed to the carbon-silicon bond. The second electron is generally involved in forming a new pi-bond within the fullerene cage, or, for the less energetically favourable structures, is delocalised over the surrounding bonds. The carbon-silicon bond formed is primarily covalent with some charge transfer. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：237 / 246

页数：10

共 22 条

[1] C-60 film growth and the interaction of fullerenes with bare and H terminated Si surfaces, studied by molecular dynamics [J].

Beardmore, K ;

Smith, R .

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 1995, 106 (1-4) :74-79

[2]

Beardmore K, 1996, MOL CRYST LIQ CRYS C, V7, P155

[3] NEW LOW-ENERGY CRYSTAL-STRUCTURE FOR SILICON [J].

BOYER, LL ;

KAXIRAS, E ;

FELDMAN, JL ;

BROUGHTON, JQ ;

MEHL, MJ .

PHYSICAL REVIEW LETTERS, 1991, 67 (06) :715-718

[4] AN STM STUDY OF C-60 ADSORPTION ON SI(100)-(2X1) SURFACES - FROM PHYSISORPTION TO CHEMISORPTION [J].

CHEN, D ;

SARID, D .

SURFACE SCIENCE, 1995, 329 (03) :206-218

[5] Direct evidence of C60 chemical bonding on Si(100) [J].

De Seta, M ;

Sanvitto, D ;

Evangelisti, F .

PHYSICAL REVIEW B, 1999, 59 (15) :9878-9881

[6] The structure of C60 and endohedral C60 on the Si{100} surface [J].

Godwin, PD ;

Kenny, SD ;

Smith, R ;

Belbruno, J .

SURFACE SCIENCE, 2001, 490 (03) :409-414

[7]

HASHIZUME T, 1992, JPN J APPL PHYS, V31, P880

[8] Density-functional study of adsorption of Co on Si(100) [J].

Horsfield, AP ;

Kenny, SD ;

Fujitani, H .

PHYSICAL REVIEW B, 2001, 64 (24) :2453321-2453326

[9] ELECTRONIC-STRUCTURES OF LAYERED C-60 AND C-70 ON SI(100) SURFACE [J].

KAWAZOE, Y ;

KAMIYAMA, H ;

MARUYAMA, Y ;

OHNO, K .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS, 1993, 32 (3B) :1433-1437

[10] Transferable atomic-type orbital basis sets for solids [J].

Kenny, SD ;

Horsfield, AP ;

Fujitani, H .

PHYSICAL REVIEW B, 2000, 62 (08) :4899-4905

← 1 2 3 →