Electronic structure of copper phthalocyanine: A comparative density functional theory study

被引：157

作者：

Marom, Noa ^{[1
]}

Hod, Oded ^{[2
]}

Scuseria, Gustavo E. ^{[2
]}

Kronik, Leeor ^{[1
]}

机构：

[1] Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel

[2] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 16期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2898540

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 present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc) using several different (semi)local and hybrid functionals and compare the results to experimental photoemission data. We show that semilocal functionals fail qualitatively for CuPc primarily because of underbinding of localized orbitals due to self-interaction errors. We discuss an appropriate choice of functional for studies of CuPc/metal interfaces and suggest the Heyd-Scuseria-Ernzerhof screened hybrid functional as a suitable compromise functional. (c) 2008 American Institute of Physics.

引用

页数：6

共 44 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].

Adamo, C ;

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170

[2] Electronic structure of pristine CuPc: Experiment and calculations [J].

Aristov, V. Yu. ;

Molodtsova, O. V. ;

Maslyuk, V. ;

Vyalikh, D. V. ;

Zhilin, V. M. ;

Ossipyan, Yu. A. ;

Bredow, T. ;

Mertig, I. ;

Knupfer, M. .

APPLIED SURFACE SCIENCE, 2007, 254 (01) :20-25

[3] Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes [J].

Barone, V ;

Peralta, JE ;

Wert, M ;

Heyd, J ;

Scuseria, GE .

NANO LETTERS, 2005, 5 (08) :1621-1624

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

BECKE, AD .

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

[5] Electronic structure of copper phthalocyanine monolayer: a first-principles study [J].

Bialek, B ;

Kim, IG ;

Lee, JI .

THIN SOLID FILMS, 2003, 436 (01) :107-114

[6] Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices [J].

Calzolari, Arrigo ;

Ferretti, Andrea ;

Nardelli, Marco Buongiorno .

NANOTECHNOLOGY, 2007, 18 (42)

[7] Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: Experiment and theory [J].

Dori, Navit ;

Menon, Mahesh ;

Kilian, Lennart ;

Sokolowski, Moritz ;

Kronik, Leeor ;

Umbach, Eberhard .

PHYSICAL REVIEW B, 2006, 73 (19)

[8] Electronic structure of copper phthalocyanine: An experimental and theoretical study of occupied and unoccupied levels [J].

Evangelista, Fabrizio ;

Carravetta, Vincenzo ;

Stefani, Giovanni ;

Jansik, Branislav ;

Alagia, Michele ;

Stranges, Stefano ;

Ruocco, Alessandro .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (12)

[9]

Frisch M.J., 2004, Gaussian 03

[10]

Revision C.02

← 1 2 3 4 5 →