Now showing items 1-6 of 6
Portlandite crystal: Bulk, bilayer, and monolayer structures
(American Physical Society, 2015-06-12)
Ca(OH)2 crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, ...
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide
(American Institute of Physics Publishing, 2015-09)
In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by ...
Mechanical properties of monolayer GaS and GaSe crystals
(American Physical Society, 2016-12)
The mechanical properties of monolayer GaS and GaSe crystals are investigated in terms of their elastic constants: in-plane stiffness (C), Poisson ratio (ν), and ultimate strength (σU) by means of first-principles calculations. ...
Formation and diffusion characteristics of Pt clusters on graphene, 1H-MoS2 and 1T-TaS2
Many experiments have revealed that the surfaces of graphene and graphene-like structures can play an active role as a host surface for clusterization of transition metal atoms. Motivated by these observations, we investigate ...
Hexagonal AlN: Dimensional-crossover-driven band-gap transition
(American Physical Society, 2015-02-27)
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas, Appl. Phys. Lett. 103, 251605 (2013)APPLAB0003-695110.1063/1.4851239], we investigate structural, electronic, and ...
Few-layer MoS2 as nitrogen protective barrier
(IOP Publishing, 2017-09)
We report experimental and theoretical investigations of the observed barrier behavior of few-layer MoS2 against nitrogenation. Owing to its low-strength shearing, low friction coefficient, and high lubricity, MoS2 exhibits ...