Hydrogen-induced magnetism in carbon nanotubes

Spin-polarized density functional theory is used to investigate hydrogen-induced magnetism in single-walled carbon nanotubes (SWNTs). Hydrogen trapped at a carbon vacancy can trigger delocalized π electron spin polarization on semiconducting zigzag SWNTs. Hydrogen pinned by a carbon adatom on the surface of the SWNT can induce spin polarization localized at the carbon adatom, independent of the diameter and chirality of the tube.Peer reviewe

Magnetic properties of vacancies in graphene and single-walled carbon nanotubes

Spin-polarized density functional theory has been used to study the properties of vacancies in a graphene sheet and in single-walled carbon nanotubes (SWNTs). For graphene, we find that the vacancies are magnetic and the symmetry of the sheet is broken by the distortion of an atom next to the vacancy site. We also studied vacancies in four armchair SWNTs from (3,3) to (6,6) and six zigzag SWNTs from (5,0) to (10,0). Our calculations demonstrate that vacancies can change the electronic structure of SWNTs, converting some metallic nanotubes to semiconductors and vice versa. Metallic nanotubes with vacancies exhibit ferro- or ferrimagnetism, whereas some semiconducting nanotubes with vacancies show an antiferromagnetic order. The magnetic properties depend on chiralities of the tubes, the configuration of the vacancy and the concentration of the vacancies.Peer reviewe

Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism

We present a density-functional-theory study of transition-metal atoms (Sc–Zn, Pt, and Au) embedded in single and double vacancies (SV and DV) in a graphene sheet. We show that for most metals, the bonding is strong and the metal-vacancy complexes exhibit interesting magnetic behavior. In particular, an Fe atom on a SV is not magnetic, while the Fe@DV complex has a high magnetic moment. Surprisingly, Au and Cu atoms at SV are magnetic. Both bond strengths and magnetic moments can be understood within a simple local-orbital picture, involving carbon sp2 hybrids and the metal spd orbitals. We further calculate the barriers for impurity-atom migration, and they agree well with available experimental data. We discuss the experimental realization of such systems in the context of spintronics and nanocatalysis.Peer reviewe

Structure and magnetic properties of adatoms on carbon nanotubes

We use ab initio methods to calculate the physical and electronic properties of carbon adatoms on different characteristic carbon nanotubes. We found that for every tube the energetically favored adsorption geometry is a “bridgelike” structure between two surface carbons, perpendicular to the long axis of the tube. For adsorption perpendicular or parallel to the axis, the calculations show that the adatom is spin polarized, although the magnitude of the magnetic moment depends mainly on the electronic structure of the nanotube itself.Peer reviewe

Irradiation-Induced Magnetism in Graphite: A Density Functional Study

Recent experiments indicate that proton irradiation triggers ferromagnetism in originally nonmagnetic graphite samples while He ion bombardment has a much smaller effect. To understand the origin of irradiation-induced magnetism, we have performed spin-polarized density functional theory calculations of the magnetic properties of the defects which are most likely to appear under irradiation vacancies and vacancy-hydrogen complexes. Both defects are magnetic, but as for the latter we find that H adsorption on one of the vacancy dangling bonds gives rise to a magnetic moment double that of the naked vacancy. We show that for small irradiation doses vacancy-hydrogen complexes result in a macroscopic magnetic signal which agrees well with the experimental values.Peer reviewe

Magnetic Properties and Diffusion of Adatoms on a Graphene Sheet

We use ab initio methods to calculate the properties of adatom defects on a graphite surface. By applying a full spin-polarized description to the system we demonstrate that these defects have a magnetic moment of about 0.5 myy B and also calculate its role in diffusion over the surface. The magnetic nature of these intrinsic carbon defects suggests that it is important to understand their role in the recently observed magnetism in pure carbon systems.Peer reviewe

Strategies for the introduction of human papillomavirus vaccination: modelling the optimum age- and sex-specific pattern of vaccination in Finland

Phase III trials have demonstrated the efficacy of human papillomavirus (HPV) vaccines in preventing transient and persistent high-risk (hr) HPV infection and precancerous lesions. A mathematical model of HPV type 16 infection and progression to cervical cancer, parameterised to represent the infection in Finland, was used to explore the optimal age at vaccination and pattern of vaccine introduction. In the long term, the annual proportion of cervical cancer cases prevented is much higher when early adolescents are targeted. Vaccinating against hr HPV generates greater long-term benefits if vaccine is delivered before the age at first sexual intercourse. However, vaccinating 12 year olds delays the predicted decrease in cervical cancer, compared to vaccinating older adolescents or young adults. Vaccinating males as well as females has more impact on the proportion of cases prevented when vaccinating at younger ages. Implementing catch-up vaccination at the start of a vaccination programme would increase the speed with which a decrease in HPV and cervical cancer incidence is observed

ANO7 rs77559646 Is Associated With First-line Docetaxel Treatment Response in Metastatic Castration-resistant Prostate Cancer

Background: Identification of genetic prognostic biomarkers, such as germline variants, are urgently needed to choose optimal treatment for metastatic castration-resistant prostate cancer (mCRPC). Patients and Methods: The prognostic value of anoctamin 7 (ANO7) rs77559646 on docetaxel response was tested in a prospective PROSTY randomized trial and a retrospective Auria Biobank set. The variant rs77559646 was genotyped and its association with progression-free survival (PFS) and overall survival (OS) was tested. Results: In comparison with the non-carriers, the variant carriers had longer PFS (p=0.005) and OS (p=0.003) in the PROSTY cohort. In the retrospective cohort, there was a borderline association with PFS (p=0.09), but not in OS (p=0.9). In both cohorts, Cox regression multivariate models revealed that rs77559646 was an independent prognostic factor for favourable PFS. Conclusion: The rs77559646 was shown to be a prognostic germline biomarker for better response to docetaxel treatments. To our knowledge, this is the first time that a non-coding germline variant has been associated with chemotherapy of mCRPC