Strong Adsorption of Al-Doped Bilayer Graphene Toward Anticancer Cisplatin

NANO ◽  
2018 ◽  
Vol 13 (06) ◽  
pp. 1850068
Author(s):  
Guo-Qing Li ◽  
Meng Zhang ◽  
Wei Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bilayer Graphene ◽  
Monolayer Graphene ◽  
Hollow Site ◽  
High Quality ◽  
Functional Theory ◽  
Strong Adsorption ◽  
Atom Interaction ◽  
Cl Atom

The adsorption of cisplatin on pristine monolayer graphene (MLG), pristine bilayer graphene (BLG) and Al-doped BLG (Al-BLG) was investigated using density functional theory. The obtained results showed that pristine MLG and pristine BLG were not sensitive to cisplatin. Adsorption energy can be primarily influenced by the atomic species rather than the adsorption position. Moreover, it is strong chemisorption of hollow-site Al-BLG (H-Al-BLG) toward cisplatin. The most stable configurations are the Pt or Cl atom interaction with the Al atom of H-Al-BLG. In conclusion, H-Al-BLG is a kind of potential high quality delivery carrier for anticancer cisplatin.

First-Principles Study on Cl Adsorption on γ-TiAl(100) Surface

2013 ◽  
Vol 803 ◽  
pp. 370-374
Author(s):  
Si Jia Zhao ◽  
Li Ying Zhou ◽  
Fu He Wang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Hollow Site ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Result Show ◽  
Cl Atoms ◽  
Cl Atom

The adsorption of Cl on the γ-TiAl (100) surface is studied by using the first-principles calculations based on the density-functional theory. The calculated result show that the most stable site for Cl adsorption is the four-fold-hollow site denoted by HFa. The binding energy per Cl atom increases when the coverage is more than 0.75ML. The Cl atoms are more likely to interact with the Ti atoms than the Al atoms from not only the electronic structure but also the atomic structure.

scholarly journals Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

2021 ◽  
Vol 3 (4) ◽  
Author(s):  
Long Lin ◽  
Linwei Yao ◽  
Shaofei Li ◽  
Zhengguang Shi ◽  
Kun Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Capacity ◽  
Active Sites ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strong Adsorption ◽  
Selection Of

AbstractFinding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

scholarly journals Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

2014 ◽  
Vol 70 (6) ◽  
pp. 1020-1032 ◽  
Author(s):  
Jacco van de Streek ◽  
Marcus A. Neumann
Keyword(s):  
Density Functional Theory ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Energy Minimization ◽  
Molecular Crystal ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
High Quality ◽  
Functional Theory ◽  
Atomic Coordinates

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.

PLANE-WAVE PSEUDOPOTENTIAL DENSITY FUNCTIONAL THEORY PERIODIC SLAB CALCULATIONS OF NO ADSORPTION ON Ag(001) SURFACE

2010 ◽  
Vol 09 (04) ◽  
pp. 701-709
Author(s):  
H. AGHAIE ◽  
M. R. GHOLAMI ◽  
F. KHAZALI ◽  
K. ZARE ◽  
M. MONAJJEMI ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Plane Wave ◽  
Density Functional ◽  
Hollow Site ◽  
Generalized Gradient ◽  
No Adsorption ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Generalized Gradient Approximation

Plane-wave pseudopotential density functional theory (DFT) periodic slab calculations were performed using the generalized gradient approximation (GGA) to investigate the adsorption of nitric oxide (NO) on the (001) surface of Ag . We examined three different adsorption sites perpendicular with respect to the surface and a position that the axis of NO molecule was tilted from the upright. The adsorption of NO in the fourfold hollow site was favored, with a binding energy of 45.47 kJ/mol.

scholarly journals Investigation on Mg3Sb2/Mg2Si Heterogeneous Nucleation Interface Using Density Functional Theory

Materials ◽  
2020 ◽  
Vol 13 (7) ◽  
pp. 1681
Author(s):  
Mingjie Wang ◽  
Guowei Zhang ◽  
Hong Xu ◽  
Yizheng Fu
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Interfacial Energy ◽  
Heterogeneous Nucleation ◽  
Density Functional ◽  
Covalent Bond ◽  
Work Of Adhesion ◽  
Partial Density ◽  
Hollow Site ◽  
Functional Theory

In this study, the cohesive energy, interfacial energy, electronic structure, and bonding of Mg2Si (111)/Mg3Sb2 (0001) were investigated by using the first-principles method based on density functional theory. Meanwhile, the mechanism of the Mg3Sb2 heterogeneous nucleation potency on Mg2Si grains was revealed. The results indicated that the Mg3Sb2 (0001) slab and the Mg2Si (111) slab achieved bulk-like characteristics when the atomic layers N ≥ 11, and the work of adhesion of the hollow-site (HCP) stacking structure (the interfacial Sb atom located on top of the Si atom in the second layer of Mg2Si) was larger than that of the other stacking structures. For the four HCP stacking structures, the Sb-terminated Mg3Sb2/Si-terminated Mg2Si interface with a hollow site showed the largest work of adhesion and the smallest interfacial energy, which implied the strongest stability among 12 different interface models. In addition, the difference in the charge density and the partial density of states indicated that the electronic structure of the Si-HCP-Sb interface presented a strong covalent, and the bonding of the Si-HCP-Mg interface and the Mg-HCP-Sb interface was a mixture of a covalent bond and a metallic bond, while the Mg-HCP-Mg interfacial bonding corresponded to metallicity. As a result, the Mg2Si was conducive to form a nucleus on the Sb-terminated-hollow-site Mg3Sb2 (0001) surface, and the Mg3Sb2 particles promoted the Mg2Si heterogeneous nucleation, which was consistent with the experimental expectations.

scholarly journals BiInO3 phases under asymmetric in-plane strain

2021 ◽  
Vol 56 (14) ◽  
pp. 8406-8414
Author(s):  
Andreas Herklotz ◽  
Kristin Tippey ◽  
Amanda Huon ◽  
Martin M. Koch ◽  
Kathrin Dörr ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Plane Strain ◽  
Density Functional ◽  
Epitaxial Films ◽  
Phonon Modes ◽  
High Quality ◽  
Functional Theory ◽  
Large Lattice ◽  
Wide Range ◽  
Orthorhombic Perovskite

Abstract Density functional theory is used to study the effect of asymmetric in-plane strain on various BiInO3 phases. Structural relaxation is carried out to simulate the growth of coherently strained epitaxial films on (001) oriented orthorhombic perovskite substrates. The results are in particular analyzed with respect to commercially available substrates in order to assess the stabilization of new and fundamentally interesting BiInO3 phases. We find that a pyroxene-like Pcca phase is energetically more favorable than the bulk-like Pna21 structure on standard cubic substrate materials, such as SrTiO3. However, the presence of imaginary phonon modes suggests that this phase is dynamically instable. The bulk-like structure instead is stable over a wide range of lattice in-plane strain, but coherent growth requires substrates with unusually large lattice parameters. We suggest the use of lanthanate substrates in order to produce high-quality thin films of the bulk phase. Graphical abstract

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