2 papers
cond-mat.mtrl-sci2015
Ab initio Investigation of Effect of Vacancy on Dissociation of Water Molecule on Cu(111) Surface
Vaibhav Kaware, Kavita Joshi
Water dissociation is a rate limiting step in many industrially important chemical reactions. In this investigation, climbing image nudged elastic band (CINEB) method, within the f…
cond-mat.mes-hall2015
Partial Ionic Bonding in Homogeneous Sodium Clusters
Vaibhav Kaware, Kavita Joshi
In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge…