ADSORPTION STATES AND SITE CONVERSIONS OF PHENYLACETYLENE ON Si(100)2 x 1 CALCULATED BY DFT

被引：18

作者：

Carbone, Marilena ^{[1
]}

Caminiti, Ruggero ^{[2
]}

机构：

[1] Univ Roma Tor Vergata, Dept Chem Sci & Technol, I-00133 Rome, Italy

[2] Univ Roma La Sapienza, Dept Chem, I-00185 Rome, Italy

来源：

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2012年 / 11卷 / 05期

关键词：

Silicon; adsorption; bi-functionality; DFT; AB-INITIO; SURFACE; PSEUDOPOTENTIALS; DYNAMICS; STYRENE; ENERGY;

D O I：

10.1142/S0219633612500721

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The adsorption on Si(100)2 x 1 of PhenylAcetilene (PA), a bifunctional molecule with a phenyl ring and a triple bond, may occur through each group, selectively, or both functional groups simultaneously. The most favorable adsorption sites upon adsorption were calculated by DFT. Furthermore, several energy barriers were calculated: The ones connecting the physisorbed to the chemisorbed states, as well as the interconversion barriers of different chemisorbed states. The conversion of physisorbed-to-chemisorbed states has barriers of 0.11-0.19 eV. The barriers of sites inter-conversions are all higher (1.11-1.36 eV) and suggest a difficult post-chemisorption surface rearrangement.

引用

页码：1089 / 1099

页数：11

共 16 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[2] A high resolution photoemission study of phenol adsorption on Si(100)2 x 1 [J].

Casaletto, MP ;

Carbone, M ;

Piancastelli, MN ;

Horn, K ;

Weiss, K ;

Zanoni, R .

SURFACE SCIENCE, 2005, 582 (1-3) :42-48

[3] Optical and electronic anisotropy of a π-conjugated molecular monolayer on the silicon(001) surface [J].

Hacker, CA ;

Hamers, RJ .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (31) :7689-7695

[4] Recent progress of molecular organic electroluminescent materials and devices [J].

Hung, LS ;

Chen, CH .

MATERIALS SCIENCE & ENGINEERING R-REPORTS, 2002, 39 (5-6) :143-222

[5] Adsorption structures of phenylacetylene and 1-phenyl-1-propyne on a Si(100)-(2 x 1) surface [J].

Kim, KY ;

Song, BK ;

Jeong, SM ;

Kang, H .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (43) :11987-11995

[6] Picometer-scale electronic control of molecular dynamics inside a single molecule [J].

Lastapis, M ;

Martin, M ;

Riedel, D ;

Hellner, L ;

Comtet, G ;

Dujardin, G .

SCIENCE, 2005, 308 (5724) :1000-1003

[7]

Lee C., 1988, PHYS REV A, V38, P3098

[8] Ab-initio total energy studies of the static and dynamical properties of ice Ih [J].

Morrison, I ;

Li, JC ;

Jenkins, S ;

Xantheas, SS ;

Payne, MC .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (32) :6146-6150

[9] Adsorption of phenylacetylene on Si(100)-2 x 1: Kinetics and structure of the adlayer [J].

Pluchery, Olivier ;

Coustel, Romain ;

Witkowski, Nadine ;

Borensztein, Yves .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (45) :22635-22643

[10] Organic electronics: Introduction [J].

Shaw, JM ;

Seidler, PF .

IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 2001, 45 (01) :3-9

← 1 2 →