Author Contributions
Conceptualization, A.C. and J.S.C.; methodology, A.C.; software, S.U.; validation, A.C., J.S.C. and M.T.; formal analysis, A.C.; investigation, Y.K.; resources, J.S.C.; data curation, Y.K.; writing—original draft preparation, A.C.; writing—review and editing, J.S.C.; visualization, T.I.; supervision, J.S.C.; project administration, T.I.; funding acquisition, J.S.C. All authors have read and agreed to the published version of the manuscript.
Figure 1.
Zeta potential results of the single crystal-single domain LNO substrates with positive (001) and negative surfaces (00−1) (front and back side) after 10-min acid etching.
Figure 1.
Zeta potential results of the single crystal-single domain LNO substrates with positive (001) and negative surfaces (00−1) (front and back side) after 10-min acid etching.
Figure 2.
N/Nb ratio of LNO substrate by the XPS measurement as a function of the FBG concentration adsorbed on the surface.
Figure 2.
N/Nb ratio of LNO substrate by the XPS measurement as a function of the FBG concentration adsorbed on the surface.
Figure 3.
(a) Atomistic structure model of FBG. The color code for atoms are as follows: grey (carbon), blue (nitrogen), red (oxygen), yellow (sulfur). (b) FBG electrostatic potential map and protruding positive (red part) and negative (blue part) charged surface fragments used for surface simulation studies, which corresponds to the αC and E domains as described in the text.
Figure 3.
(a) Atomistic structure model of FBG. The color code for atoms are as follows: grey (carbon), blue (nitrogen), red (oxygen), yellow (sulfur). (b) FBG electrostatic potential map and protruding positive (red part) and negative (blue part) charged surface fragments used for surface simulation studies, which corresponds to the αC and E domains as described in the text.
Figure 4.
Morphology of LNO with possible surfaces; (001) and (00−1) labeled. The color code for atoms are as follows: cyan (niobium), pink (lithium), and red (oxygen).
Figure 4.
Morphology of LNO with possible surfaces; (001) and (00−1) labeled. The color code for atoms are as follows: cyan (niobium), pink (lithium), and red (oxygen).
Figure 5.
(a)The adsorption configuration of positive protein fragment over the (00−1) LNO surface. The color code is cyan (niobium), pink (lithium), red (oxygen), grey (carbon), blue (nitrogen), yellow (sulfur). (b) The adsorption configuration of negative protein fragment over (00−1) LNO surface. The color code for atoms are as follows: cyan (niobium), pink (lithium), red (oxygen), grey (carbon), blue (nitrogen), yellow (sulfur).
Figure 5.
(a)The adsorption configuration of positive protein fragment over the (00−1) LNO surface. The color code is cyan (niobium), pink (lithium), red (oxygen), grey (carbon), blue (nitrogen), yellow (sulfur). (b) The adsorption configuration of negative protein fragment over (00−1) LNO surface. The color code for atoms are as follows: cyan (niobium), pink (lithium), red (oxygen), grey (carbon), blue (nitrogen), yellow (sulfur).
Figure 6.
(a) Electrostatic potential map of the LNO Nb rich (00−1) surface. The color code for atoms are as follows: cyan (niobium), pink (lithium), red (oxygen). (b) Electrostatic potential with Nb poor LNO (001) surface. The color code for atoms are as follows: cyan (niobium), pink (lithium), red (oxygen). (c) The optimized structure of the positive protein fragment over the LNO (001) surface. The distance between the amino hydrogen to oxygen of LNO surface and the distance between the oxygen moieties to niobium is shown. The color code for atoms are as follows: grey (carbon), blue (nitrogen), yellow (sulfur), cyan (niobium), pink (lithium), red (oxygen).
Figure 6.
(a) Electrostatic potential map of the LNO Nb rich (00−1) surface. The color code for atoms are as follows: cyan (niobium), pink (lithium), red (oxygen). (b) Electrostatic potential with Nb poor LNO (001) surface. The color code for atoms are as follows: cyan (niobium), pink (lithium), red (oxygen). (c) The optimized structure of the positive protein fragment over the LNO (001) surface. The distance between the amino hydrogen to oxygen of LNO surface and the distance between the oxygen moieties to niobium is shown. The color code for atoms are as follows: grey (carbon), blue (nitrogen), yellow (sulfur), cyan (niobium), pink (lithium), red (oxygen).
Figure 7.
(a) Simulation of positive protein fragment in the presence of water molecules with Nb poor (001) (001) surface. The color code for atoms are as follows: grey (carbon), blue (nitrogen), yellow (sulfur), cyan (niobium), pink (lithium), red (oxygen). (b) Simulation of the positive fragment in the presence of water molecules with Nb rich LNO (00−1) surface. The color code for atoms are as follows: grey (carbon), blue (nitrogen), yellow (sulfur), cyan (niobium), pink (lithium), red (oxygen). (c)-only-XYZ: mean square displacement of the positive fragment in the presence of water with Nb rich LNO (00−1) surface with the view only with checked directions in x, y, z. (d)-only-XYZ: mean square displacement of the negative fragment in the presence of water with Nb poor (001) surface with the view only with checked directions in x, y, z.
Figure 7.
(a) Simulation of positive protein fragment in the presence of water molecules with Nb poor (001) (001) surface. The color code for atoms are as follows: grey (carbon), blue (nitrogen), yellow (sulfur), cyan (niobium), pink (lithium), red (oxygen). (b) Simulation of the positive fragment in the presence of water molecules with Nb rich LNO (00−1) surface. The color code for atoms are as follows: grey (carbon), blue (nitrogen), yellow (sulfur), cyan (niobium), pink (lithium), red (oxygen). (c)-only-XYZ: mean square displacement of the positive fragment in the presence of water with Nb rich LNO (00−1) surface with the view only with checked directions in x, y, z. (d)-only-XYZ: mean square displacement of the negative fragment in the presence of water with Nb poor (001) surface with the view only with checked directions in x, y, z.
Figure 8.
Illustration of proposed binding of FBG binding on a chemical etched LNO surface on the Nb sites (not to scale).
Figure 8.
Illustration of proposed binding of FBG binding on a chemical etched LNO surface on the Nb sites (not to scale).
Figure 9.
(a) Atomistic structure of LNO (001) 3 × 3 × 1 surface model (b) LNO (00−1) 3 × 3 × 1 surface model created from LNO bulk structure. The color code for atoms are as follows: cyan (niobium), pink (lithium), and red (oxygen).
Figure 9.
(a) Atomistic structure of LNO (001) 3 × 3 × 1 surface model (b) LNO (00−1) 3 × 3 × 1 surface model created from LNO bulk structure. The color code for atoms are as follows: cyan (niobium), pink (lithium), and red (oxygen).
Table 1.
Correlation of Surface area and miller planes of possible growth surfaces in LNO (correction at the h k l value).
Table 1.
Correlation of Surface area and miller planes of possible growth surfaces in LNO (correction at the h k l value).
h k l | Multiplicity | D hkl (Å) | % Total Facet Area |
---|
0 0 1 | 1 | 2.3105 | 49.5433 |
0 0 −1 | 1 | 2.3105 | 49.5433 |
−1 1 −2 | 3 | 3.7498 | 0 |
1 −1 2 | 3 | 3.7498 | 0 |
−3 2 1 | 6 | 1.6728 | 0.456671 |
−3 2 2 | 6 | 1.6374 | 0.456671 |
Table 2.
Adsorption energy for (001) LNO surface and protein fragments in a vacuum. The number of atoms in the parenthesis represents the number of atoms present in the protein fragment to calculate the average adsorption energy.
Table 2.
Adsorption energy for (001) LNO surface and protein fragments in a vacuum. The number of atoms in the parenthesis represents the number of atoms present in the protein fragment to calculate the average adsorption energy.
Fragment Nature | Adsorption Energies (kcal/mol) | Average Adsorption Energy/Per Atom for Protein Fragment (kcal/mol) |
---|
Positive | −906.3 | −4.89 (185) |
Negative | −718.1 | −4.10 (175) |
Table 3.
Adsorption energy for (00−1) LNO surface and protein fragments in a vacuum. The number of atoms in the parenthesis for average adsorption energy represents the number of atoms present in protein fragment.
Table 3.
Adsorption energy for (00−1) LNO surface and protein fragments in a vacuum. The number of atoms in the parenthesis for average adsorption energy represents the number of atoms present in protein fragment.
Fragment Nature | Adsorption Energies (kcal/mol) | Average Adsorption Energy/Per Atom of Protein Fragment (kcal/mol) |
---|
Positive | −713.2 | −3.85 (185) |
Negative | −856.1 | −4.89 (175) |
Table 4.
Binding energy of protein fragment with LNO surfaces.
Table 4.
Binding energy of protein fragment with LNO surfaces.
System | Total Energy (kcal/mol) | Average Binding Energy of Protein Fragment ΔE (kcal/mol) |
---|
Blank (001) surface | −13,428.29 | |
Blank (00−1) surface | −13,425.67 | |
Positive Protein Fragment | −10,651.34 | |
Negative Protein fragment | −10,548.28 | |
Positive fragment + (001) | −24,085.78 | −6.15 |
Negative fragment + (001) | −23,980.18 | −3.61 |
Positive fragment + (00−1) | −24,080.34 | −3.33 |
Negative fragment + (00−1) | −23,978.23 | −4.28 |
Table 5.
Binding energies of protein fragments on LNO surfaces in the presence of water.
Table 5.
Binding energies of protein fragments on LNO surfaces in the presence of water.
System | Total Energy (kcal/mol) | Average Binding Energy of Protein Fragment ΔE (kcal/mol) |
---|
Blank (001) surface | −13,428.29 | |
Blank (00−1) surface | −13,425.67 | |
Positive Protein Fragment | −10,651.34 | |
Negative Protein fragment | −10,548.28 | |
1701 Water Molecules | −85,896.09 | |
Positive fragment + (001) | −109,993.21 | −17.49 |
Negative fragment + (001) | −109,879.38 | −6.72 |
Positive fragment + (00−1) | −109,980.21 | −7.11 |
Negative fragment + (00−1) | −109,878.12 | −8.08 |
Table 6.
Diffusion coefficient from the best fit mean square displacement for protein fragment with Nb rich (00−1) and Nb poor (001) surface in water.
Table 6.
Diffusion coefficient from the best fit mean square displacement for protein fragment with Nb rich (00−1) and Nb poor (001) surface in water.
System | Diffusion Coefficient A^2/ps | R^2 |
---|
Protein Fragment with Nb rich surface (00−1) | 3.634 × 10−6 | 0.9972 |
Protein Fragment with Nb poor surface (001) | 2.284 × 10−6 | 0.9965 |