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Pregled bibliografske jedinice broj: 387351

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules C6H6, C5NH5, and C4N2H4 on the Cu(110) Surface


Atodiresei, Nicolae; Caciuc, Vasile; Lazić, Predrag; Blügel, Stefan
Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules C6H6, C5NH5, and C4N2H4 on the Cu(110) Surface // Physical Review Letters, 102 (2009), 13; 136809-1 doi:10.1103/PhysRevLett.102.136809 (međunarodna recenzija, članak, znanstveni)


Naslov
Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules C6H6, C5NH5, and C4N2H4 on the Cu(110) Surface

Autori
Atodiresei, Nicolae ; Caciuc, Vasile ; Lazić, Predrag ; Blügel, Stefan

Izvornik
Physical Review Letters (0031-9007) 102 (2009), 13; 136809-1

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Chemical interaction; van der Waals interaction; absorption; Cu surface

Sažetak
We perform first-principles calculations aimed at investigating the role of a heteroatom such as N in the chemical and long-range van der Waals (vdW) interactions for a flat adsorption of several-conjugated molecules on the Cu(110) surface. Our study reveals that the alignment of the molecular orbitals at the adsorbate-substrate interface depends on the number of heteroatoms. As a direct consequence, the molecule-surface vdW interactions involve not only pi-like orbitals which are perpendicular to the molecular plane but also sigma-like orbitals delocalized in the molecular plane.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekt / tema
098-0352828-2863 - Površine i nanostrukture: Teorijski pristupi i numerički proračuni (Damir Šokčević, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Autor s matičnim brojem:
Predrag Lazić, (236662)

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


Uključenost u ostale bibliografske baze podataka:


  • INSPEC


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