4 documents found, page 1 of 1
Modeling of the 2D-materials hybrid nanostructures based on ferroelectric polym...
Bystrov, V. S.; Paramonova, E. V.; Sapronova, A. V.; Shen, Hong; Meng, Xiangjian; Wang, Jianlu; Avakyan, L. A.Transition metal dichalcogenide MoS2 monolayers is very promising for many applications, especially in the fields of optics as emitters and detectors, in electronics as transistors. It is first of all due that they have a direct band gap Eg, which is dependent on external applied electric fields. To create such an electric field, it is proposed to use the field induced polarization of ferroelectric polymers suc...
Surface modified hydroxyapatites with various functionalized nanostructures: co...
Bystrova, V. S.; Paramonova, E. V.; Bystrova, A. V.; Pullar, R. C.; Kopyl, S.; Tobaldi, D. M.; Piccirillo, C.; Avakyan, L. A.; Coutinho, J.Hydroxyapatite (HAp) has structural features that define its basic physical properties, which have an important role at the surface, and it is one of the most used materials in bone implants. In this work, we present a density functional modeling (DFT) study of HAp both as bulk and with special HAp models with various defects, especially oxygen vacancies in HAp surface layers, which can also determine photocata...
Computational study of hydroxyapatite structures, properties and defects
Bystrov, V. S.; Coutinho, J.; Bystrova, A. V.; Dekhtyar, Yu D.; Pullar, R. C.; Poronin, A.; Palcevskis, E.; Dindune, A.; Alkan, B.; Durucan, C.Hydroxyapatite (HAp) was studied from a first principle approach using the local density approximation (LDA) method in AIMPRO code, in combination with various quantum mechanical (QM) and molecular mechanical (MM) methods from HypemChem 7.5/8.0. The data obtained were used for studies of HAp structures, the physical properties of HAp (density of electronic states-DOS, bulk modulus etc) and defects in HAp. Compu...
A Computational Study of the Properties and Surface Interactions of Hydroxyapatite
Bystrov, V. S.; Paramonova, E. V.; Costa, M. E. V.; Santos, C.; Almeida, M.; Kopyl, S.; Dekhtyar, Yu.; Bystrova, A. V.; Maevsky, E. I.; Pullar, R. C.Hydroxyapatite (HAP, Ca-10(PO4)(6)(OH)(2)) was studied from first principles approaches using the local density approximation (LDA) method in combination with various quantum-chemical (QM) and molecular mechanical (MM) methods from HypemChem 7.5/8.0. The data then were used for studies of HAP structures, and the interactions of HAP clusters with ionic species such as citrates. Computed data show that HAP can co...