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

Journal Article · Mon May 23 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4947735· OSTI ID:22606317

Deb, Jyotirmoy; Bhattacharya, Barnali; Sarkar, Utpal ^[1]

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1. Department of Physics, Assam University, Silchar-788011 (India)

Using density functional theory (DFT) calculations with generalized gradient approximation, the interaction between H{sub 2}O molecule and (2, 2) graphyne nanotube (GNT) has been investigated. The stable configuration due to the insertion of H{sub 2}O 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 H{sub 2}O molecule. The charge analysis reveals that electrons are shifted from the H{sub 2}O molecule to the GNT. The electronic property of the GNT is highly influenced by the presence of H{sub 2}O molecule; thus, we may design a GNT based sensor for the detection of water molecule.

• OSTI ID: 22606317
• Journal Information: AIP Conference Proceedings, Vol. 1731, Issue 1; Conference: DAE solid state physics symposium 2015, Uttar Pradesh (India), 21-25 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
APPROXIMATIONS
BINDING ENERGY
COMPUTERIZED SIMULATION
CONFIGURATION
CONFINEMENT
DENSITY
DENSITY FUNCTIONAL METHOD
DETECTION
INTERACTIONS
MOLECULES
NANOTUBES
SENSORS
WATER