Novel Chain and Ribbon ZnO Nanoporous Crystalline Phases in Cubic Lattice. Issue 7 (19th May 2021)

• Record Type: Journal Article
• Authors: Tuoc, Vu Ngoc; Thao, Nguyen Thi; Lien, Le Thi Hong; Liem, Phan Thanh
• Is Part Of: Physica status solidi. Volume 258:Issue 7(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-05-19
• Subjects: chains -- density functional theory -- density functional tight binding -- nanoporous -- polymorphs -- ribbons; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.202100067
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : The chain‐ and ribbon‐like structural hierarchies are used to design two nanoporous polymorphs composed of only four‐member and six‐member rings of ZnO as primary building blocks in cubic lattice frameworks. Specifically, the bottom‐up polymeric assembly of these small simple clusters into high cubic symmetric phases is considered, with energetic, dynamic, and mechanical stabilities proven by density‐functional‐based calculations. Both phases are rivaling with those of known cage‐like nanoporous polymorphs in many porous characteristics while preserving an intrinsic wide bandgap from ZnO tetragonal bonding. Furthermore, the design scheme is feasible to apply with different morphology motifs or extend to more cluster prototypes and materials. Abstract : Two chain‐ and ribbon‐like nanoporous phases are designed by the bottom‐up polymeric assembly from small simple clusters into high cubic symmetric phases with energetic, dynamic, and mechanical stabilities proven by density‐functional‐based calculations.