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Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study
Jiaqi Zhou, Mohammad Khazaei, Ahmad Ranjbar +5
The transition metal carbides (namely MXenes) and their functionalized derivatives exhibit various physical and chemical characteristics and offer many potential applications in el…
Theoretical Prediction of Two-Dimensional Functionalized MXene Nitrides as Topological Insulators
Yunye Liang, Mohammad Khazaei, Ahmad Ranjbar +5
Recently, two-dimensional (2D) transition metal carbides and nitrides, namely, MXenes have attracted lots of attention for electronic and energy storage applications. Due to a larg…
Chemical engineering of adamantane by lithium functionalization: A first-principles density functional theory study
Ahmad Ranjbar, Mohammad Khazaei, Natarajan Sathiyamoorthy Venkataramanan +2
Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms o…