Electronic structures and mechanical properties of boron and boron-rich crystals (Part 2)

Atomic and electronic structures of neutral and charged boron and boron-rich clusters

determination of some physical and mechanical properties red bean

چکیده: در این تحقیق، برخی خواص فیزیکی و مکانیکی لوبیا قرمز به-صورت تابعی از محتوی رطوبت بررسی شد. نتایج نشان داد که رطوبت بر خواص فیزیکی لوبیا قرمز شامل طول، عرض، ضخامت، قطر متوسط هندسی، قطر متوسط حسابی، سطح تصویر شده، حجم، چگالی توده، تخلخل، وزن هزار دانه و زاویه ی استقرار استاتیکی در سطح احتمال 1 درصد اثر معنی داری دارد. به طوری که با افزایش رطوبت از 54/7 به 12 درصد بر پایه خشک طول، عرض، ضخام...

Electronic structures and transport properties of fluorinated boron nitride nanoribbons.

By applying the nonequilibrium Green's functions and the density-functional theory, we investigate the electronic structures and transport properties of fluorinated zigzag-edged boron nitride nanoribbons. The results show that the transition between half-metal and semiconductor in zigzag-edged boron nitride nanoribbons can be realized by fluorination at different sites or by the change of the f...

Electronic structures and electronic spectra of all-boron fullerene B40.

This study is motivated by the recent discovery of the first all-boron fullerene analogue, a B40 cluster with D(2d) point-group symmetry, dubbed borospherene (Nat. Chem., 2014, 6, 727). Insight into the electronic structures and spectral properties of B40 is timely and important to understand the borospherene and the transition from open-ended plate or ribbon-like structures to a hollow-cage st...

Quantum mechanical study of electronic and structural properties of methyl benzoate in interaction with boron nitride (BN) nanotube

To determine the non-bonded interaction between methyl benzoate and boron nitridenanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivityand stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,...