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The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…
Pulsed laser-deposited amorphous carbon nanofoams are potential candidate for electrochemical energy storage applications due to ultra-light weight, large volumetric void fractions, and co-existence of sp, sp2 and sp3 carbon hybridization.…
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…
Although carbon nanotubes are potential candidates for DNA encapsulation and subsequent delivery of biological payloads to living cells, the thermodynamical spontaneity of DNA encapsulation under physiological conditions is still a matter…
This review covers recent achievements in the studies of quantum properties of the novel carbon materials (fullerite C60 and bundles of single-walled nanotubes (SWNT)) saturated with such light-mass species as helium isotopes, the…
While Si is an effective insertion type anode for Li-ion batteries, crystalline Si has been shown to be unsuitable for Na and Mg storage due, in particular, to insufficient binding strength. It has recently been reported that Si nanowires…
We perform an extensive combinatorial search for optimal nanostructured hydrogen storage materials among various metal-decorated polymers using first-principles density-functional calculations. We take into account the zero-point vibration…
High performance nanocomposites require well dispersion and high alignment of the nanometer-sized components, at a high mass or volume fraction as well. However, the road towards such composite structure is severely hindered due to the easy…
A boost in the development of flexible and wearable electronics facilitates the design of new materials to be applied as transparent conducting films (TCFs). Although single-walled carbon nanotube (SWCNT) films are the most promising…
The upper critical field, $H_{c2}$, of Mg(B$_{1-x}$C$_x$)$_2$ has been measured in order to probe the maximum magnetic field range for superconductivity that can be attained by C doping. Carbon doped boron filaments are prepared by CVD…
By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated single-layer biphenylene sheet (BPS). We have kept various alkali and…
The search for earth abundant, efficient and stable electrocatalysts that can enable the chemical reduction of CO2 to value-added chemicals and fuels at an industrially relevant scale, is a high priority for the development of a global…
A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with…
We have investigated the hydrogen storage capabilities of scandium decorated holey graphyne, a recently synthesized carbon allotrope, by applying density functional theory and molecular dynamics simulations. We have observed that one unit…
We report the results of \textit{ab initio} simulations of the electronic properties of a chain of C$_{60}$ molecules encapsulated in a boron nitride nanotube - so called BN-nanopeapod. It is demonstrated that this structure can be…
The nucleation of carbon caps on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. It takes place in a well defined carbon chemical potential range, when a critical…
We find that ferromagnetism can be induced in carbon nanotubes (CNTs) by introducing hydrogen. Multiwalled CNTs grown inside porous alumina templates contain a large density of defects resulting in significant hydrogen uptake when annealed…
Metallocenes can be encapsulated inside the carbon nanotubes. The structural, energetic and electronic properties of organometallic MCp2@SWCNT are obtained from DFT method. We verify that such encapsulation is noncovalent functionalization,…
In order to understand the first stages of the nucleation of carbon nanotubes in catalytic processes, we present a tight-binding Monte Carlo study of the stability and cohesive mechanisms of different carbon structures deposited on nickel…