Bonding, conductance, and magnetization of oxygenated Au nanowires

Physical Review Letters

Volumn 100, Issue 4, 2008, Pages

  Zhang, Chun ^a   Barnett, Robert N ^a   Landman, Uzi ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; GOLD; MAGNETIC MOMENTS; MAGNETIZATION; MOLECULAR OXYGEN; OXYGENATION;

EMBEDDED OXYGEN ATOMS; OXYGEN INCORPORATION MODES; STRUCTURAL TRANSITIONS;

NANOWIRES;

EID: 38749123175     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.100.046801     Document Type: Article

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22. The pseudopotentials include the 2s and 2p orbitals for the oxygens and the 5d and 6s orbitals for the Au.
23. Choice of the initial configuration followed preliminary explorations that led us to conclude that molecular oxygen incorporation between the two outermost tip atoms [structure A in Fig. 1 (i)] is the most likely one to correspond to the measured wire-drawing and transport measurements;
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