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Volumn 113, Issue 26, 2009, Pages 11223-11227

Structural properties of tetra-tert-butyl zinc(II) phthalocyanine isomers on a Au(111) surface

Author keywords

[No Author keywords available]

Indexed keywords

AU(111) SURFACES; BENZENE RING; DIFFERENT STRUCTURE; MOLECULAR NETWORKS; ORDERED STRUCTURES; PLANAR MOLECULES; PREPARATION PROCEDURES; SCANNING TUNNELING MICROSCOPY (STM); STRUCTURAL ISOMERS; TERT-BUTYL GROUP; THREE-DIMENSIONAL STRUCTURE;

EID: 67651097863     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp901193h     Document Type: Article
Times cited : (19)

References (35)
  • 29
    • 67651122693 scopus 로고    scopus 로고
    • Ab initio density functional theory (DFT) calculations are carried out with the Vienna Ab-initio Simulation Package (VASP).20 The generalized gradient approximation (GGA) according to Perdew-Burke-Ernzerhof (PBE)21 for exchange-corralation potential, Projector Augmented Waves (PAW, and a plane wave basis set as implemented in the VASP are used. The Au (111) supercells are modeled by a three-layer Au film with TB-ZnPc molecules adsorbed on only one side of the surface. This geometry is justified in view of the very low adsorption energies and, consequently, low hybridization of electronic states, which does not give rise to surface dipoles. A vacuum of at least 12 Å is used to separate the mirror images in the z direction. The energy cutoff for plane waves is 520 eV. Due to numerical limitations and the size of the system the surface Brillouin zone was sampled with the T point only. In structural relaxations, all atoms except for the bottom Au layers were fu
    • 21 for exchange-corralation potential, Projector Augmented Waves (PAW), and a plane wave basis set as implemented in the VASP are used. The Au (111) supercells are modeled by a three-layer Au film with TB-ZnPc molecules adsorbed on only one side of the surface. This geometry is justified in view of the very low adsorption energies and, consequently, low hybridization of electronic states, which does not give rise to surface dipoles. A vacuum of at least 12 Å is used to separate the mirror images in the z direction. The energy cutoff for plane waves is 520 eV. Due to numerical limitations and the size of the system the surface Brillouin zone was sampled with the T point only. In structural relaxations, all atoms except for the bottom Au layers were fully relaxed until the net force on every atom was smaller than 0.02 eV/Å.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.