2021/2022

Degree | Type | Year | Semester |
---|---|---|---|

2501922 Nanoscience and Nanotechnology | OB | 3 | 1 |

The proposed teaching and assessment methodology that appear in the guide may be subject to changes as a result of the restrictions to face-to-face class attendance imposed by the health authorities.

- Name:
- Agustí Lledós Falcó
- Email:
- Agusti.Lledos@uab.cat

- Principal working language:
- catalan (cat)
- Some groups entirely in English:
- No
- Some groups entirely in Catalan:
- Yes
- Some groups entirely in Spanish:
- No

It is recommended to have passed the subjects "Chemical Bonding and Structure of Matter", "Mechanics and Waves" and "Classical Physics"

Acquisition of basic knowledge of Quantum Mechanics and its application to simulate and analyze the properties of matter at the nanoscopic scale.

The course is organized into three units. The first one introduces the foundations of the quantum description of the matter. A second unit develops these foundations to turn them, by introducing approximations, into a

powerful tool for the calculation of real systems.The third part is devoted to the application of quantum-based methods for the simulation of nanoscopic systems.

- Apply the concepts, principles, theories and fundamental facts of nanoscience and nanotechnology to solve problems of a quantitative or qualitative nature in the field of nanoscience and nanotechnology.
- Communicate orally and in writing in one’s own language.
- Demonstrate knowledge of the concepts, principles, theories and fundamental facts related with nanoscience and nanotechnology.
- Interpret the data obtained by means of experimental measures, including the use of computer tools, identify and understand their meanings in relation to appropriate chemical, physical or biological theories.
- Learn autonomously.
- Manage the organisation and planning of tasks.
- Obtain, manage, analyse, synthesise and present information, including the use of digital and computerised media.
- Propose creative ideas and solutions.
- Reason in a critical manner
- Recognise and analyse physical, chemical and biological problems in the field of nanoscience and nanotechnology and propose answers or suitable studies for their resolution, including when necessary the use of bibliographic sources.
- Recognise the terms used in the fields of physics, chemistry, biology, nanoscience and nanotechnology in the English language and use English effectively in writing and orally in all areas of work.
- Resolve problems and make decisions.

- Analyse situations and problems in the field of physics and propose answers or studies of an experimental nature using bibliographic sources.
- Apply Schroedinger’s equation to one-dimensional quantum systems like potential wells and/or oscillators and to three-dimensional ones like molecules.
- Apply the acquired theoretical contents to the explanation of experimental phenomena.
- Communicate orally and in writing in one’s own language.
- Correctly use computer tools to calculate, graphically represent and interpret the data obtained, as well as its quality.
- Critically evaluate experimental results and deduce their meaning.
- Draft reports on the subject in English.
- Employ information and communication technology in the documentation of cases and problems.
- Indicate the physical bases of quantum mechanics and relate them with experimental facts.
- Interpret basic texts and bibliographies in English on physics and materials.
- Learn autonomously.
- Manage the organisation and planning of tasks.
- Obtain, manage, analyse, synthesise and present information, including the use of digital and computerised media.
- Perform bibliographic searches for scientific documents.
- Present brief reports on the subject in English.
- Propose creative ideas and solutions.
- Reason in a critical manner
- Recognise in physical and chemical processes the phenomena of energy exchange and the laws that govern them.
- Recognise the terms for processes and devices for the generation, storage and transport of energy, as well as the applications and impact of nanomaterials on the environment.
- Recognise wave-particle duality.
- Resolve Schrödinger's equation for one-dimensional problems and be able to calculate the tunnel effect in different physical systems.
- Resolve problems and make decisions.
- Resolve problems with the help of the provided complementary bibliography.
- Understand the properties of atoms and molecules with quantum mechanics.
- Use data processors to produce reports.

**Unit 1: Laying the foundations**

Historical background

1.1 The Bohr model

1.2 Wave-particle duality

1.3 Mathematical tools

1.4 The postulates of Quantum Mechanics

1.5 The uncertainty principle

Some analytically soluble problems

1.6 Particle in a box

1.7 Harmonic oscillator

1.8 Rigid rotor

1.9 Hydrogen atom

1.10 Angular momentum

1.11 Atomic orbitals

1.12 Spin

**Unit 2: The machinery**

2.1 Many-electron atoms (the hellium atom)

2.2 Antisymmetry: the Pauli Principle

2.3 Slater determinants

2.4 Approximation methods: variation theory and perturbation theory

2.5 Molecular electronic structure

2.6 The Born-Oppenheimer approximation

2.7 Molecular orbital approximation (MO)

2.8 The Hartree-Fock Self-Consistent Field Method (HF-SCF)

2.9 The selection of basis set

2.10 Electron correlation

2.11 Beyond the Hartree-Fock approximation: post-HF methods

2.12 Density Functional Theory (DFT)

2.13 Exchange-correlation functionals

2.14 Errors and accuracy in computational chemistry

**Unit 3: Applications**

3.1 Molecular modeling

3.2 Models and approximations

3.3 Atomistic simulations

3.4 What can be computed?

3.5 A chemical reaction in the computer: the Potential Energy Surface (PES).

3.6 Simulation of complex systems. Hybrid QM/MM methods.

3.7 What we get from calculations: real examples.

Practical classes: Computational LabPractice 1.Molecular electronic structure. Hartree-Fock Method. Basis set. Thermochemistry.Practice 2. Supramolecular interactions. DFT methods. Optimization of geometry. Correlation and dispersion effects.Practice 3.Simulation of chemical reactions. Potential energy surfaces. Minima and transition states.

**Lectures**
In the lectures the teacher will explain the content of the program with audiovisual support. Students will have a pdf version of the course slides in the Virtual Campus of the UAB.
**Practice classes**
Practice classes will serve to consolidate and put into practice the knowledge acquired in the theoretical classes. These classes conceived to solve specific exercises, will be interspersed with the lectures to reinforce certain

aspects or will be given at the end of the thematic units. Students will have the statements of the exercises that will be solved throughout the course. The approach / resolution of the exercises

will be carried out in the practice sessions under the direction of the teacher.
**Computational Lab**

Computational Lab sessions will take place in the computer classroom. Support material will be supplied to the students through the UAB Virtual Campus. The students will use calculation programs

that apply the methodology of Quantum Mechanics to study the structure and evolution of nanoscopic systems.

**Annotation**: Within the schedule set by the centre or degree programme, 15 minutes of one class will be reserved for students to evaluate their lecturers and their courses or modules through questionnaires.

Title | Hours | ECTS | Learning Outcomes |
---|---|---|---|

Type: Directed | |||

Lab | 12 | 0.48 | 3, 11, 6, 8, 17, 22, 25 |

Lectures | 28 | 1.12 | 2, 9, 18, 20, 24, 21 |

Practice classes | 10 | 0.4 | 1, 2, 9, 18, 20, 24, 21, 23, 22 |

Type: Supervised | |||

Oral presentation | 4 | 0.16 | 1, 3, 6, 8, 15, 14, 12, 10, 13, 17, 19, 7, 23 |

Type: Autonomous | |||

Study | 68 | 2.72 | 2, 11, 9, 16, 17, 18, 20, 24, 21, 23 |

**Written exams**

They constitute 70% of the grade. There will be two partial exams throughout the course and a second-chance exam.

The two partial exams have the same weight (35%). A mark equal to or greater than 4 (out of 10) in each partial is need to pass the subject without going to the second-chance exam.

In case of not having reached a grade of 4 in one or both partial exams the student will have to retake the exam (second-chance exam). This second-chance exam is only for those that

haven't passed the course yet and covers all the subjects of the course. In order to take part in the second-chance exam, it will be compulsory to have done at least one of the two partial exams,

in addition to the computational lab and the oral presentation. It will be necessary to reach a grade of 4 (out of 10) in the second-chance exam in order to pass the course.

A grade equal to or higher than 8 in the two partial exams is required to qualify for a "Distinction with Honours" mark.

Practical classes: Computational Lab

They constitute 15% of the grade. The students will have to answer the questions formulated in the scripts of the practices.

The students must fill out a lab report for each one of the practices. Attendance at practice sessions and presentation of reports are mandatory.

**Oral presentation of an article**
It constitutes 15% of the grade. In the last weeks of the course the students will carry out, in groups, a work consisting of searching, in the highest impact-factor journals of the field of Nanosciences,

a recent article in which quantum calculations are an important part of the results, and expose publicly, to the entire class, the article. Each group will have a time for the presentation and there will

also be a question time. The oral presentation is mandatory.

` `

Title | Weighting | Hours | ECTS | Learning Outcomes |
---|---|---|---|---|

Lab reports | 15% | 10 | 0.4 | 3, 2, 11, 6, 4, 8, 14, 12, 9, 13, 18, 20, 24, 21, 23, 22, 5, 25 |

Oral presentation of a paper | 15% | 10 | 0.4 | 1, 3, 2, 11, 6, 8, 15, 14, 9, 10, 13, 16, 17, 19, 18, 20, 7, 24, 21, 23, 22 |

Written exam (parcial or second-chance exams) | 70% | 8 | 0.32 | 3, 2, 6, 4, 9, 17, 18, 20, 24, 21, 23, 22 |

“Quantum Chemistry” sixth edition, Ira N. Levine, Prentice Hall, 2009. ISBN: 978-0136131069.

“Molecular Quantum Mechanics” fifth edition, Peter Atkins, Ronald Friedman, Oxford University Press, 2010. ISBN 019-927498-3.

“Essentials of Computational Chemistry: Theories and Models”, second edition, Christopher J. Cramer, Wiley, 2004. ISBN: 0 470 09181 9.

“Química Cuántica”, Joan Bertran, Vicenç Branchadell, Miquel Moreno, Mariona Sodupe, Editorial Síntesis, 2000. ISBN: 84 7738 742 7.

"Introduction to Quantum Mechanics" third edition, David J. Griffiths, Darrell F. Schroeter, Cambridge University Press, 2018. ISBN: 9781107189638.

“Electronic Structure: Basic Theory and Practical Methods”, Richard M. Martin, Cambridge University Press, 2004. ISBN: 0 521 78285 6

"Computational Chemistry", Jeremy Harvey,Oxford University Press, 2018, ISBN: 9780198755500

Practice classes of the Computational Lab will be performed using Gaussian 16 program for the calculations and Gausview 6 for building and visualization of molecules.