Related papers: Theoretical Study of Hydrogenated Tetrahedral Alum…
In this paper, we present a theoretical investigation of photoabsorption spectrum of the newly synthesized hydrogenated cluster of aluminium, Al4H6. The calculations are performed within the wave-function-based semi-empirical method…
We study the chemical bonds of small palladium clusters Pd_n (n=2-9) saturated by hydrogen atoms using electronic stress tensor. Our calculation includes bond orders which are recently proposed based on the stress tensor. It is shown that…
Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of…
Climate change motivates the search for non-carbon-emitting energy generation and storage solutions. Metal hydrides show promising characteristics for this purpose. They can be further stabilized by tailoring the negative pressure of…
We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular…
We report a first principles study based on density functional theory on the structural and electronic properties of transition metal Zr and Hf doped small aluminum clusters with 1 to 7 aluminum atoms. We have used B3PW91 with LANL2DZ basis…
In certain naturally aged aluminum alloys, significant strengthening can be obtained due to the decomposition of a super-saturated solid solution into clusters. The origins of such strengthening remain unclear due to the challenge of…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
We study the electronic structure of small lithium clusters Li_n (n=2-8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the…
Aluminum hydride (alane) AlH_3 is an important material in hydrogen storage applications. It is known that AlH_3 exists in multiply forms of polymorphs, where $\alpha$-AlH_3 is found to be the most stable with a hexagonal structure. Recent…
Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…
Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of…
Precise numerical calculations of bound states of a three-atomic Helium cluster are performed. The modern techniques of solution of Faddeev equations are combined to obtain an efficient numerical scheme. Binding energies and other…
Knowledge of the relative stabilities of alane (AlH3) complexes with electron donors is essential for identifying hydrogen storage materials for vehicular applications that can be regenerated by off-board methods; however, almost no…
Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is…
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
Hydrogen adsorption on graphene-supported metal clusters has brought much controversy due to the complex nature of the bonding between hydrogen and metal clusters. The bond types of hydrogen and graphene-supported Ti clusters are…
First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…