Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated Pt nanocontacts

International Journal of Quantum Chemistry

Volumn 108, Issue 10, 2008, Pages 1637-1644

  Garcia Y ^a   San Fabian E ^a   Louis, E ^a   Verges J A ^a,b  

^a UNIVERSITY OF ALICANTE   (Spain)

^b INSTITUTO DE CIENCIA DE MATERIALES DE MADRID   (Spain)

Author keywords

Ab initio electronic transport calculations; Density functional; Platinum hydrogen clusters

Indexed keywords

ATOMIC PHYSICS; ATOMS; CHEMISTRY; HYDROGEN; HYDROGENATION; HYDROGENOLYSIS; MOLECULAR STRUCTURE; MOLECULES; PHOTOACOUSTIC EFFECT; PLATINUM; QUANTUM CHEMISTRY; QUANTUM THEORY;

AB INITIO CALCULATIONS; ATOMIC ARRANGEMENTS; BASIS SETS; DENSITY-FUNCTIONAL METHODS; ELECTRONIC TRANSPORTS; EQUILIBRIUM DISTANCES; EXPERIMENTAL DATA; HYDROGEN MOLECULES; NANO CONTACTS; NANOCONTACTS; QUANTUM CHEMISTRY METHODS; VIBRATIONAL FREQUENCIES;

CALCULATIONS;

EID: 45749149629     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21636     Document Type: Conference Paper

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