Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces

被引：10

作者：

Braun, C. ^{[1
]}

Sanna, S. ^{[1
]}

Schmidt, W. G. ^{[1
]}

机构：

[1] Univ Paderborn, Lehrstuhl Theoret Phys, D-33095 Paderborn, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 17期

关键词：

POLARIZATION; ENERGY;

D O I：

10.1021/acs.jpcc.5b00894

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory is used to study the adsorption of 4'-n-octyl-4-cyanobiphenyl (8CB) liquid crystal molecules on the lithium niobate (0001) and (000 (1) over bar) surfaces. The interface energy and configuration are found to depend strongly on the surface polarization and the molecular coverage. A flat adsorption configuration is most favored in the case of positive Z-cuts as well as for single, isolated molecules on both the positive and the negative Z-cut. With increasing coverage on negative Z-cuts, however, an upright-bonding configuration is preferred.

引用

页码：9342 / 9346

页数：5

共 2 条

[1] Polarization Dependent Water Adsorption on the Lithium Niobate Z-Cut Surfaces
Sanna, S.
Riefer, A.
Rohrmueller, M.
Landmann, M.
Rauls, E.
Vollmers, N. J.
Hoelscher, R.
Witte, M.
Li, Y.
Gerstmann, U.
Schmidt, W. G.
HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING'13: TRANSACTIONS OF THE HIGH PERFORMANCE COMPUTING CENTER, STUTTGART (HLRS) 2013, 2013, : 155 - 166
[2] Lithium niobate X-cut, Y-cut, and Z-cut surfaces from ab initio theory
Sanna, Simone
Schmidt, Wolf Gero
PHYSICAL REVIEW B, 2010, 81 (21)

← 1 →