functional nanostructures
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Nanoscale ◽  
2022 ◽  
Manila Ozhukil Valappil ◽  
Subbiah Alwarappan ◽  
Vijayamohanan K. Pillai

Phosphorene quantum dots (PQDs) belong to a new class of zero-dimensional functional nanostructures with unique physicochemical and surface properties in comparison with few-layer phosphorene and other 2D analogues.

Nano Today ◽  
2021 ◽  
Vol 39 ◽  
pp. 101154
Lan Zhang ◽  
Xingyi Ma ◽  
Guoqing Wang ◽  
Xingguo Liang ◽  
Hideyuki Mitomo ◽  

2021 ◽  
pp. 139008
Feng Jiang ◽  
Lin Qi ◽  
Clayton W. Schultz ◽  
Kennedy S. Chen ◽  
Guojun Song ◽  

Symmetry ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 883
Aleksey Fedotov ◽  
Alexander Vakhrushev ◽  
Olesya Severyukhina ◽  
Anatolie Sidorenko ◽  
Yuri Savva ◽  

The paper presents an analytical review of theoretical methods for modeling functional nanostructures. The main evolutionary changes in the approaches of quantum-mechanical modeling are described. The foundations of the first-principal theory are considered, including the stationery and time-dependent Schrödinger equations, wave functions, the form of writing energy operators, and the principles of solving equations. The idea and specifics of describing the motion and interaction of nuclei and electrons in the framework of the theory of the electron density functional are presented. Common approximations and approaches in the methods of quantum mechanics are presented, including the Born–Oppenheimer approximation, the Hartree–Fock approximation, the Thomas–Fermi theory, the Hohenberg–Kohn theorems, and the Kohn–Sham formalism. Various options for describing the exchange–correlation energy in the theory of the electron density functional are considered, such as the local density approximation, generalized and meta-generalized gradient approximations, and hybridization of the generalized gradient method. The development of methods of quantum mechanics to quantum molecular dynamics or the dynamics of Car–Parrinello is shown. The basic idea of combining classical molecular modeling with calculations of the electronic structure, which is reflected in the potentials of the embedded atom, is described.

2021 ◽  
Vol 43 (2) ◽  
pp. 143-157
A. M. Lohvynov ◽  
D. M. Kondrakhova ◽  
I. O. Shpetnyi ◽  
I. V. Cheshko ◽  

2021 ◽  
Rasoul Khayyam Nekouei ◽  
Ignacio Tudela ◽  
Sajjad S. Mofarah ◽  
Ehsan Vahidi ◽  
Samane Maroufi ◽  

Growing concerns on non-renewable fossil fuel resources and anthropogenic emissions of greenhouse gases have drawn attention to the development of sustainable and renewable energies through the use of functional nanostructures....

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