Atomic structure and energetic stability of complex chiral silicon nanowires

カイラルコンプレックスシリコンナノワイヤの原子構造とエネルギー的安定性

Avramov, P.; 巳波 壮馬*; Irle, S.*; Chernozatonskii, L. A.*; 諸熊 奎治*

Avramov, P.; Minami, Soma*; Irle, S.*; Chernozatonskii, L. A.*; Morokuma, Keiji*

Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six 1 1 0 oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 and 3.3 for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4.5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.