Influence of non-metallic atoms on the absorption of amphetamines on B12N12 nano-cages

Structural Chemistry - Density functional theory (DFT) calculations at B3LYP/6-31+G(d) level were employed to investigate the influence of the non-metal encapsulation of the second row of the...     

Structural,electrical and optical properties of Lin@C20 (n = 1–6) nanoclusters

The current research was undertaken to investigate the structural, electrical, and optical properties of C₂₀ fullerene decorated with different numbers of lithium (Li) atoms on its surface. The stability of the structure increased as the number of lithium atoms increased. Increasing the number of lithium atoms around C₂₀ from one to four slightly increased the E_g (energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital). Increasing the number to five or six narrowed the E_g. The electrical properties such as ionization potential (I), electron affinity (A), chemical potential (μ), global hardness (η), global softness (γ), global electrophilicity (ω), and electronegativity (χ) were also calculated. The polarizability (α) and first hyperpolarizability (β₀), which correspond to the linear optical and nonlinear optical properties, respectively, were also calculated. An intense increase in β₀ was recorded as the effect of five Li atoms adsorbed onto the C₂₀ surface. The results of this study can be used to design and fabricate nanomaterials with adjustable electro-optical properties.     

Design of novel optically active oligomers consist of units similar to BODIPY molecules

Structural Chemistry - In this study, based on new designed and reported molecules with chemical formula of C13H13B2N, novel electrically and optically active oligomers with different size were...     

Design of the novel calix[n]BODIPY molecules (n = 4–8): TDDFT and AIM study

Journal of Inclusion Phenomena and Macrocyclic Chemistry - In this study, based on BODIPY molecule, new calix-like structures with significant electrical and optical properties were designed. These...     

Influence of alkali metal superoxides on structure,electronic,and optical properties of Be_(12)O_(12) nanocage:Density functional theory study

The effect of alkali metal superoxides M_3O(M = Li,Na,K) on the electronic and optical properties of a Be_(12)O_(12) nanocage was studied by density functional theory(DFT) and time-dependent density functional theory(TD-DFT).The energy gaps(Eg) of all configurations were calculated.Generally,the adsorption of alkali metal superoxides on the Be_(12)O_(12) nanocage causes a decrease of Eg.Electric dipole moment μ,polarizability α,and static first hyperpolarizability β were calculated and it was shown that the adsorption of alkali metal superoxides on Be_(12)O_(12) increases its polarizability.It was found that the absorption of M_3 O on Be_(12)O_(12) nanocluster improves its nonlinear optical properties.The highest first hyperpolarizability(β≈ 214000 a.u.) is obtained in the K_3O–Be_(12)O_(12)nanocluster.The TD-DFT calculations were performed to investigate the origin of the first hyperpolarizabilities and it was shown that a higher first hyperpolarizability belongs to the structure that has a lower transition energy.     

Improving the Electrical and Optical Properties of C40 Fullerene Using the Donor–Acceptor Groups

Journal of Cluster Science - In the present study, the C40 fullerene was selected as the source of the π electrons and the electron-donor–acceptor groups was used to improve the optical...     

Influences of adsorptions of some inorganic molecules on electronic,optical, and thermodynamic properties of Mg_(12)O_(12) nanocage: A computational approach

According to density functional theory,we investigate the effects of BF_3,BF_4,BCl_3,AlF_3,AlCl_3,AlBr_3,BeF_3,GaF_3,GaCl3,GaBr_3,NO_3,BS_2,BSO,BO_2,F_2,PF_5,PCl_5,and ASF_5 molecules on the geometric,electronic,linear,and nonlinear optical properties of an Mg_(12)O_(12)nanocage.The thermodynamic stability and feasibility of the adsorption process are investigated by analyzing the free energy.It is shown that the adsorptions of almost all molecules on the Mg_(12)O_(12)surface are exothermic.The calculations of the polarizability of these nanoclusters show that among the studied molecules,BeF_3 has the largest influence on the polarizability value(α≈315 a.u.,the unit a.u.is short for atomic unit).The static first hyperpolarizability(β_0)value is increased in the presence of these superhalogens.This increase is greatest for BeF_3 and BF_4 of which the highest value of the first hyperpolarizability(β_0≈5775 a.u.)is related to a BeF_3 c(e@Mg_(12)O_(12))nanocluster.The adsorption position is a key to estimating the value of increasing the first hyperpolarizability.