#### Filter Results:

- Full text PDF available (0)

#### Publication Year

2011

2013

- This year (0)
- Last 5 years (4)
- Last 10 years (5)

#### Publication Type

#### Co-author

#### Journals and Conferences

Learn More

- J J Hernández Rosas, R E Ramírez Gutiérrez, Alejandro Escobedo-Morales, Ernesto Chigo Anota
- Journal of molecular modeling
- 2011

The electrical and chemical properties of graphene (C(24)H(12)), graphane (C(24)H(24)) and graphene oxide (C(54)H(17)+O+(OH)(3)+COOH) were studied through the density functional theory (DFT) at level of Local Density Approximation (LDA) using a model C(n)H(m) like. The optimized geometry, energy gap and chemical reactivity for the proposed carbon 2D models… (More)

- Ernesto Chigo Anota, Alejandro Bautista Hernández, M. L. Dı́az Castro, Gregorio Hernández Cocoletzi
- Journal of molecular modeling
- 2012

Using first-principles total energy calculations within the density functional theory (DFT), we investigated the electronic and structural properties of graphene-like silicon sheets. Our studies were performed using the LSDA (PWC) and GGS (PBE) approaches. Two configurations were explored: one corresponding to a defect-free layer (h-Si), and the other to a… (More)

- Ernesto Chigo Anota, Gregorio Hernández Cocoletzi
- Journal of molecular graphics & modelling
- 2013

Using the density functional theory (DFT) we study the structural and electronic properties of functionalized (5,5) chirality single wall beryllium oxide nanotubes (SW-BeONTs), i.e. armchair nanotubes. The nanotube surface and ends are functionalized by the hydroxyl (OH) functional group. Our calculations consider the Hamprecht-Cohen-Tozer-Handy functional… (More)

- Ernesto Chigo Anota, Alejandro Escobedo-Morales, Martin Salazar Villanueva, Odilón Vázquez-Cuchillo, Efrain Rubio Rosas
- Journal of molecular modeling
- 2013

The influence of vacancies and substitutional defects on the structural and electronic properties of graphene, graphene oxide, hexagonal boron nitride, and boron nitride oxide two-dimensional molecular models was studied using density functional theory (DFT) at the level of local density approximation (LDA). Bond length, dipole moment, HOMO-LUMO energy gap,… (More)

- Ernesto Chigo Anota, Gregorio Hernández Cocoletzi
- Journal of molecular modeling
- 2013

We perform density functional theory studies to investigate structural and electronic properties of the (5,5) boron nitride nanotubes (BNNTs) with surfaces and ends functionalized by thiol (SH) and hydroxyl (OH) groups. The exchange-correlation energies are treated according to the functional of Hamprecht-Cohen-Tozer-Handy within the generalized gradient… (More)

- ‹
- 1
- ›