DFT study on the adsorption of NO on iron tape-porphyrin

被引：9

作者：

Nguyen, Tien Quang ^{[1
]}

Escano, Mary Clare Sison ^{[1
]}

Shimoji, Nobuaki ^{[1
]}

Nakanishi, Hiroshi ^{[1
]}

Kasai, Hideaki ^{[1
]}

机构：

[1] Osaka Univ, Dept Precis Sci & Technol & Appl Phys, Grad Sch Engn, Suita, Osaka 5650871, Japan

来源：

SURFACE AND INTERFACE ANALYSIS | 2008年 / 40卷 / 6-7期

关键词：

adsorption; density functional theory; electronic band structures; molecular devices; tape-porphyrin;

D O I：

10.1002/sia.2841

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：

We have investigated the electronic properties of iron tape-porphyrin and its complex with NO. We found that at the stable position, Fe-N-O angle is about 148 degrees. As regards the electronic properties, there appears an energy gap between conduction band and valence band. We attribute these changes in electronic properties to the strong interaction involving the d(xz), d(yz) and d(zz) orbitals of the Fe atoms and them pi* orbitals of NO molecule. Copyright (C) 2008 John Wiley & Sons, Ltd.

引用

页码：1082 / 1084

页数：3

共 13 条

[1] MOLECULAR RECTIFIERS [J].

AVIRAM, A ;

RATNER, MA .

CHEMICAL PHYSICS LETTERS, 1974, 29 (02) :277-283

[2] A general-purpose approach for calculating transport in contact-molecule-contact systems: TARABORD implementation and application to a polythiophene-based nanodevice [J].

Farajian, AA ;

Belosludov, RV ;

Mizuseki, H ;

Kawazoe, Y .

THIN SOLID FILMS, 2006, 499 (1-2) :269-274

[3] Electronics using hybrid-molecular and mono-molecular devices [J].

Joachim, C ;

Gimzewski, JK ;

Aviram, A .

NATURE, 2000, 408 (6812) :541-548

[4] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[5] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[6] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[7]

MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI [10.1103/PhysRevB.13.5188, 10.1103/PhysRevB.16.1746]

[8] CO adsorption effects on the electronic properties of Fe tape-porphyrin [J].

Nakanishi, H. ;

Miyamoto, K. ;

David, M. Y. ;

Dy, E. S. ;

Tanaka, R. ;

Kasai, H. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (36)

[9] STEREOCHEMISTRY OF CARBONYLMETALLOPORPHYRINS - STRUCTURE OF (PYRIDINE)(CARBONYL)(5,10,15,20-TETRAPHENYLPORPHINATO)IRON(II) [J].

PENG, SM ;

IBERS, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (25) :8032-8036

[10] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].

PERDEW, JP ;

CHEVARY, JA ;

VOSKO, SH ;

JACKSON, KA ;

PEDERSON, MR ;

SINGH, DJ ;

FIOLHAIS, C .

PHYSICAL REVIEW B, 1992, 46 (11) :6671-6687

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