NDLI: Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study

Content Provider	SpringerLink
Author	Machado, Eduardo Kaczmarski, Marcin Braida, Beît Ordejón, Pablo Garg, Diwakar rman, John Cheng, Hansong
Copyright Year	2007
Abstract	Processes for the deposition of copper films on transition metal barrier layers by means CVD using organometallic precursors are often found to lead to poor adhesion characteristics of the grown film. By means of first-principles molecular dynamics simulations, we show that the source of the problem is the strong reactivity of the surfaces toward the precursors, which decompose spontaneously upon contact with the surface leading to contamination of the interface. Our simulations consider Ti, Ta, and W as barrier layers, and Cu(hfac)-(tmvs) as precursor. In contrast, we show that surfaces of these metals properly passivated with nitrogen, in such a way that only N atoms are exposed on the surface, are much less active and do not lead to decomposition of the precursor. We propose this passivation procedure as a practical solution to the adhesion problem. Figure CupraSelect on the WN (100) surface
Starting Page	861
Ending Page	864
Page Count	4
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	13
Issue Number	6-7
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2007-03-09
Publisher Place	Berlin, Heidelberg
Access Restriction	Subscribed
Subject Keyword	Chemical vapor deposition Copper films CupraSelect Ab initio molecular dynamics Computer Application in Life Sciences Life Sciences Health Informatics Molecular Medicine Biomedicine general Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry Physical and Theoretical Chemistry Organic Chemistry Catalysis Computer Science Applications Computational Theory and Mathematics

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Libarray of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Theoretical study of BN4: potential precursors of high energy density materials (HEDMs)

Localized and delocalized perfluorosemibullvalenes

Ab initio calculations on the thermodynamic properties of azaborospiropentanes

Combinatorial screening of polymer precursors for preparation of benzo[α] pyrene imprinted polymer: an ab initio computational approach

Ab initio and DFT conformational study on N-nitrosodiethylamine, (C2H5)2N-N=O

Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations

Vibrational spectral assignments of paraldehyde by ab initio and density functional methods

Effect of microsolvation on zwitterionic glycine: an ab initio and density functional theory study

Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations

Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study

Similar Documents

Theoretical study of BN4: potential precursors of high energy density materials (HEDMs)

Localized and delocalized perfluorosemibullvalenes

Ab initio calculations on the thermodynamic properties of azaborospiropentanes

Combinatorial screening of polymer precursors for preparation of benzo[α] pyrene imprinted polymer: an ab initio computational approach

Ab initio and DFT conformational study on N-nitrosodiethylamine, (C2H5)2N-N=O

Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations

Vibrational spectral assignments of paraldehyde by ab initio and density functional methods

Effect of microsolvation on zwitterionic glycine: an ab initio and density functional theory study

Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations

Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study