Electronic Structures and Thermochemical Properties of the Small Silicon-Doped Boron Clusters BnSi (n=1-7) and Their Anions

ChemPhysChem ◽  
2011 ◽  
Vol 12 (16) ◽  
pp. 2948-2958 ◽  
Author(s):  
Truong Ba Tai ◽  
Paweł Kadłubański ◽  
Szczepan Roszak ◽  
Devashis Majumdar ◽  
Jerzy Leszczynski ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Thermochemical Properties ◽  
Boron Clusters ◽  
Silicon Doped

Silicon doped boron clusters: how to make stable ribbons?

2017 ◽  
Vol 19 (23) ◽  
pp. 14913-14918 ◽  
Author(s):  
Long Van Duong ◽  
Minh Tho Nguyen
Keyword(s):  
Boron Clusters ◽  
Silicon Doped

A doping of small boron clusters with silicon atoms leads to the formation of stable boron nanoribbon structures.

A detailed investigation into the geometric and electronic structures of CoBQn (n = 2–10, Q = 0, −1) clusters

2017 ◽  
Vol 41 (19) ◽  
pp. 11208-11214 ◽  
Author(s):  
Peifang Li ◽  
Guoliang Sun ◽  
Jianping Bai ◽  
Weihua Wang ◽  
Gang Bao ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Size Dependence ◽  
Lumo Energy ◽  
Boron Clusters ◽  
Energy Gaps ◽  
Homo Lumo ◽  
Co Doped

The size dependence of HOMO–LUMO energy gaps of Co doped boron clusters.

Electronic Structure and Properties of Silicon-Doped Boron Clusters BnSi with n = 15–24 and Their Anions

2020 ◽  
Vol 124 (12) ◽  
pp. 6770-6783 ◽  
Author(s):  
Dang Thi Tuyet Mai ◽  
Long Van Duong ◽  
My Phuong Pham-Ho ◽  
Minh Tho Nguyen
Keyword(s):  
Electronic Structure ◽  
Structure And Properties ◽  
Boron Clusters ◽  
Silicon Doped

Atomic and Electronic Structures of Boron Clusters in Crystalline Silicon: The Case of X@B6 and X@B12, X=H–Br

2008 ◽  
pp. 89-102
Author(s):  
Yoshitsune Higashiguchi ◽  
Hiroaki Ochiai ◽  
Kazuyuki Igei ◽  
Kengo Ohmori ◽  
Yoshinori Hayafuji
Keyword(s):  
Electronic Structures ◽  
Crystalline Silicon ◽  
Boron Clusters

Electronic Structures, Vibrational and Thermochemical Properties of Neutral and Charged Niobium Clusters Nbn,n= 7−12

2011 ◽  
Vol 115 (15) ◽  
pp. 3523-3535 ◽  
Author(s):  
Pham Vu Nhat ◽  
Vu Thi Ngan ◽  
Truong Ba Tai ◽  
Minh Tho Nguyen
Keyword(s):  
Electronic Structures ◽  
Thermochemical Properties

scholarly journals Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

2010 ◽  
Vol 8 (3) ◽  
pp. 587-593 ◽  
Author(s):  
Peng Gao ◽  
Yingying Yu ◽  
Zhangqin Ni ◽  
Qiwen Teng
Keyword(s):  
Carbon Atom ◽  
Silicon Atom ◽  
Electronic Structures ◽  
Function Theory ◽  
Chemical Shifts ◽  
Theoretical Studies ◽  
Energy Gaps ◽  
Silicon Doped ◽  
Equilibrium Geometries ◽  
Optimized Geometries

AbstractThe equilibrium geometries and electronic structures of a series of SWCNTs doped with a silicon atom were studied by using density function theory (DFT). The most stable doping site of silicon predicted at B3LYP/6-31G(d,p) level was located near the boundary of the SWCNTs. The energy gaps of (3,3) C48, (3,3) C60 and (3,3) C72 were respectively decreased by 0.43, 0.25 and 0.14 eV after doping. Based on the B3LYP/6-31G(d) optimized geometries, the electronic spectra of the doped SWCNTs were computed using the INDO/CIS method. The first UV absorption at 973.9 nm of (5,5)-Si(L) (C59Si) compared with that at 937.5 nm of (5,5) (C60) was red-shifted. The 13C NMR spectra and nuclear independent chemical shifts (NICS) of the doped SWCNTs were investigated at B3LYP/6-31G(d) level. The chemical shift at 119.4 of the carbon atom bonded with the silicon atom in (3,3)-Si(L) (C59Si) in comparison with that at 144.1 of the same carbon atom in (3,3) (C60) moved upfield. The tendency of the aromaticity (NICS = −0.1) for (3,3)-Si(H) (C47Si) with respect to that of the anti-aromaticity (NICS = 6.0) for (3,3) (C48) was predicted.

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