Related papers: O2 Adsorption on Defective Penta-Graphene Lattices
The electronic structure and optical absorption spectrum of V^{0} and V^{-} center in MgO are investigated using first-principles calculations based on density functional theory. It is demonstrated that the configuration with distortion is…
Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density functional theory in order to clarify if O2 can change the possibility of using doped graphene for gas sensors,…
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, catalysis, energy storage, and sensing. Following the…
A principle of enhancement CO adsorption was developed theoretically by using density functional theory through doping Al into graphene. The results show that the Al doped graphene has strong chemisorption of CO molecule by forming Al-CO…
Penta-graphene is the name given to a novel puckered monolayer of carbon atoms tightly packed into an inerratic pentagonal network, theoretically, which exhibits excellent thermal and mechanical stability and can be rolled into…
While doping and defects are often considered detrimental to material performance, at the nanoscale, modifications are needed to create novel properties beneficial for device applications. In this work, we focus on optimizing graphene as a…
Finding suitable p-type dopants, as well as reliable doping and characterization methods for the emerging wide bandgap semiconductor $\beta$-$Ga_2O_3$ could strongly influence and contribute to the development of the next generation of…
Undoped graphene is semi-metallic and thus not suitable for many electronic and optoelectronic applications requiring gapped semiconductor materials. However, a periodic array of holes (antidot lattice) renders graphene semiconducting with…
Two-dimensional (2D) carbon materials have been intensively investigated because of their distinctive structural framework and electronic behaviors as alternatives in energy conversion and storage applications. This study proposes a novel…
Using Hubble Space Telescope/Space Telescope Imaging Spectrograph G140M spectroscopy, we investigate an absorption-line system at $z$=0.07489 in the spectrum of the quasi-stellar object PG 1543+489 ($z_{QSO}$=0.401). The sightline passes…
The effect of oxygen adsorption on the local structure and electronic properties of monolayer graphene grown on SiC(0001) has been studied by means of Low Energy Electron Microscopy (LEEM), microprobe Low Energy Electron Diffraction…
We have observed the S- and Q-branch Raman spectra of H2, HD, and D2 adsorbed at 85K and pressures up to 8 atm on single-walled, carbon nanotubes (SWNT). Comparative data for H2 on graphite and C60 were also collected. For each adsorbate,…
Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…
We studied various gas molecules (NO$_2$, O$_2$, NH$_3$, N$_2$, CO$_2$, CH$_4$, H$_2$O, H$_2$, Ar) on single-walled carbon nanotubes (SWNTs) and bundles using first principles methods. The equilibrium position, adsorption energy, charge…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
We present a comprehensive study of the adsorption of bis(phthalocyaninato)lutetium(III) (LuPc$_2$) on highly oriented pyrolytic graphite(0001) (HOPG). The growth and self-assembly of the molecular layers as well as the electronic structure…
We investigated the stability and mechanical and electronic properties of fifteen metastable mixed $sp^2$-$sp^3$ carbon allotropes in the family of interpenetrating graphene networks (IGNs) using density functional theory (DFT) within the…
By means of ab initio calculations we investigate the possibility of existence of a boron nitride (BN) porous two-dimensional nanosheet which is geometrically similar to the carbon allotrope known as biphenylene carbon. The proposed…
Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…
The abundant bonding possibilities of Carbon stimulate the design of numerous carbon allotropes, promising the foundation for exploring structure-functionality relationships. Herein, utilizing the space bending strategy, we successfully…