Search
Search Results
-
A Theoretical Study on the Influence of Carbon and Silicon Do** on the Structural and Electronic Properties of (BeO)12 Nanocluster
The influence of carbon and silicon atoms do** on the structural and electronic properties of the (BeO) 12 nanocluster is investigated through...
-
Planar D 2h B26H8, D 2h B26H8 2+, and C 2h B26H6: Building Blocks of Stable Boron Sheets with Twin-Hexagonal Holes
The most stable mono-layer boron sheets were predicted to have both the isolated hexagonal hole and the twin-hexagonal hole. Previous investigations...
-
B30H8, B39H9 2−, B42H10, B48H10, and B72H12: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons
Calculations performed at the ab initio level using the recently reported planar concentric π-aromatic B 18 H 6 2+ ( 1 ) [Chen Q et al. (2011) Phys Chem...
-
Planar π-aromatic C3h B6H
3 + and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H3 + and D2h C4H4Based upon extensive density functional theory and wave function theory calculations performed in this work, we predict the existence of the...
-
Hydrogenation of B
12 0/− : A Planar-to-Icosahedral Structural Transition in B12Hn 0/− (n = 1–6) Boron Hydride ClustersA systematic density functional theory and wave function theory investigation performed in this work reveals a planar-to-icosahedral structural...
-
Delocalization Effects in Pristine and Oxidized Graphene Substrates
It is natural to consider graphene as a polyaromatic hydrocarbon (PAH). This name suggests that delocalized bonding should be a useful concept if one...
-
π-Aromatic B16H6: A Neutral Boron Hydride Analogue of Naphthalene
Systematic ab inito calculations are carried out in this work to investigate the geometrical and electronic structures of B 16 H 6 neutral and its anion...
-
Rational Design of Small 3D Gold Clusters
AbstractWe designed a series of small 3D gold clusters using a four-atomic tetrahedron with a four center–two electron ( 4 c– 2 e) bond inside as a...
-
All-Transition Metal Aromaticity and Antiaromaticity
Though aromaticity in compounds containing a transition-metal atom has already been discussed for quite a long time, aromaticity in all-transition...
-
A concentric planar doubly π-aromatic B19− cluster
Atomic clusters often show unique, size-dependent properties and have become a fertile ground for the discovery of novel molecular structures and...
-
Aromaticity/Antiaromaticity in “Bare” and “Ligand-Stabilized” Rings of Metal Atoms
During the last decade, the aromaticity/antiaromaticity of “bare” and “ligand-stabilized” rings of metal atoms has flourished reaching a high level...