Density functional theory study of atomic oxygen, O2 and O3 adsorptions on the H-capped (5,0) single-walled carbon nanotube

Physica E: Low-Dimensional Systems and Nanostructures

Volumn 41, Issue 8, 2009, Pages 1373-1378

  Khorrampour, Rabee ^a   Esrafili, Mehdi D ^a   Hadipour, Nasser L ^a  

^a TARBIAT MODARES UNIVERSITY   (Iran)

Author keywords

Binding energy; Carbon nanotube (CNT); Density of states (DOS); Electric field gradient tensor; NMR chemical shielding

Indexed keywords

ADSORPTION ENERGIES; ATOMIC OXYGEN; CHEMICAL ADSORPTION; CHEMICAL SHIELDING; DENSITY OF STATE; DENSITY OF STATES (DOS); DENSITY-FUNCTIONAL CALCULATIONS; ELECTRIC FIELD GRADIENT TENSOR; ELECTRIC FILED; ETHER STRUCTURE; EXTERNAL SURFACES; GAUSSIAN 98; GEOMETRY OPTIMIZATION; GRADIENT TENSORS; NMR CHEMICAL SHIELDING; OXYGEN ATOM; RELATIVE ORIENTATION; TOTAL DENSITY OF STATE;

ATOMS; BINDING ENERGY; BINDING SITES; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; ETHERS; GAS ADSORPTION; NUCLEAR ENERGY; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OXYGEN; POTENTIAL ENERGY; SHIELDING; SINGLE-WALLED CARBON NANOTUBES (SWCN); TENSORS;

CARBON NANOTUBES;

EID: 67649197330     PISSN: 13869477     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physe.2009.02.022     Document Type: Article

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