Confinement of water molecule inside (2, 2) graphyne nanotube

Using density functional theory (DFT) calculations with generalized gradient approximation, the interaction between H2O molecule and (2, 2) graphyne nanotube (GNT) has been investigated. The stable configuration due to the insertion of H2O molecule inside (2, 2) GNT is determined on the basis of bin...

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Bibliographic Details
Main Authors: Deb, Jyotirmoy, Bhattacharya, Barnali, Sarkar, Utpal
Format: Conference Proceeding
Language:English
Subjects:
APPROXIMATIONS
BINDING ENERGY
COMPUTERIZED SIMULATION
CONFIGURATION
CONFINEMENT
DENSITY
DENSITY FUNCTIONAL METHOD
Density functional theory
DETECTION
Energy gap
INTERACTIONS
MOLECULES
NANOSCIENCE AND NANOTECHNOLOGY
NANOTUBES
SENSORS
WATER
Water chemistry
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Summary:Using density functional theory (DFT) calculations with generalized gradient approximation, the interaction between H2O molecule and (2, 2) graphyne nanotube (GNT) has been investigated. The stable configuration due to the insertion of H2O molecule inside (2, 2) GNT is determined on the basis of binding energy. The band gap of the GNT decreases due to the confinement of H2O molecule. The charge analysis reveals that electrons are shifted from the H2O molecule to the GNT. The electronic property of the GNT is highly influenced by the presence of H2O molecule; thus, we may design a GNT based sensor for the detection of water molecule.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4947735