Chiang Mai Journal of Science

Properties and Formation Energies of V2O5 Clusters from the Reaction of Vanadium Clusters with Oxygen at the Nanoscale: A DFT Study

Paper Type	Contributed Paper
Title	Properties and Formation Energies of V2O5 Clusters from the Reaction of Vanadium Clusters with Oxygen at the Nanoscale: A DFT Study
Author	Mudar Ahmed Abdulsattar, Adeebh L. Resne and Karameh A. Muhammad
Email	mudarahmed3@yahoo.com
Abstract: Properties of V2O5 clusters up to 1 nm size are investigated using density functional theory. The investigations include bond lengths, energy gaps, vibrational properties, formation energies, and heat capacities. Higher surface to the bulk ratio in clusters and nanomaterials affects many of their properties. Depending on the property, 1 nm cluster may have properties values ranging from less than half of that of bulk to twice the value of bulk. While bond lengths have approximately the same ranges, energy gaps are nearly twice their values in bulk. Raman longitudinal optical mode is blue-shifted with respect to bulk to higher frequencies. Gibbs free energy, enthalpy and entropy of formation and heat capacity have lower absolute values than bulk due to a larger number of surface dangling bonds and the absence of long-range interaction with other atoms. The absolute value of entropy of formation is exceptionally lower than half of that of bulk and can be used as an indicator for the nanocrystal size.
Start & End Page	600 - 610
Received Date	2020-08-20
Revised Date
Accepted Date	2020-10-26
Full Text	Download
Keyword	V2O5, cluster, Density Functional Theory
Volume	Vol.48 No.2 (March 2021)
DOI
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